Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C4H10O4S

Suppliers	Catalog Number
Sigma Aldrich	180084
MP Biomedicals	05208024
Bide Pharmatech	BD64691

Database	Data ID
PubChem	92933

M. W.

154.1848

CAS

2580-77-0

Similarity

N/A

ID: 108602

ethyl 4,4-bis(4-hydroxyphenyl)pentanoate

$$$$ Data

M. F.

C19H22O4

Suppliers	Catalog Number
MP Biomedicals	05208027

Database	Data ID
PubChem	247959

M. W.

314.37558

CAS

7297-86-1

Similarity

N/A

ID: 108603

3-methyl-1-(3-methylbutanesulfonyl)butane

$$$$ Data

M. F.

C10H22O2S

Suppliers	Catalog Number
MP Biomedicals	05208030

Database	Data ID
PubChem	1991268

M. W.

206.34548

CAS

Similarity

N/A

ID: 108604

2-[bis(propan-2-yl)amino]ethan-1-ol

$$$$ Data More

M. F.

C8H19NO

Suppliers	Catalog Number
Sigma Aldrich	38425 471488
MP Biomedicals	05208032
InterBioScreen	BB_SC-0107

Database	Data ID
Wikipedia	N,N-Diisopropylaminoethanol
PubChem	7313

M. W.

145.24256

CAS

96-80-0

Similarity

N/A

ID: 108605

oct-2-en-4-ol

$$$$ Data

M. F.

C8H16O

Suppliers	Catalog Number
MP Biomedicals	05208033

Database	Data ID
PubChem	5366203

M. W.

128.21204

CAS

4798-61-2

Similarity

N/A

ID: 108606

disodium tetrahydroxybutanedioate

$$$$ Data

M. F.

C4H4Na2O8

Suppliers	Catalog Number
MP Biomedicals	05208035

Database	Data ID
PubChem	70084

M. W.

226.0493

CAS

866-17-1

Similarity

N/A

ID: 108607

4-methylbenzene-1,2-dithiol

$$$$ Data

M. F.

C7H8S2

Suppliers	Catalog Number
Sigma Aldrich	D129208 89700
MP Biomedicals	05208039
Alfa Aesar	L15003

Database	Data ID
PubChem	10334

M. W.

156.26842

CAS

496-74-2

Similarity

N/A

ID: 108608

2-methyl-1-(2-methylpropanesulfonyl)propane

$$$$ Data

M. F.

C8H18O2S

Suppliers	Catalog Number
MP Biomedicals	05208048

Database	Data ID
PubChem	139169

M. W.

178.29232

CAS

10495-45-1

Similarity

N/A

ID: 108609

1,4-bis(6-methylheptyl) but-2-enedioate

$$$$ Data

M. F.

C20H36O4

Suppliers	Catalog Number
MP Biomedicals	05208049

Database	Data ID
PubChem	6436308

M. W.

340.49744

CAS

1330-76-3

Similarity

N/A

ID: 108610

1,6-bis(6-methylheptyl) hexanedioate

$$$$ Data

M. F.

C22H42O4

Suppliers	Catalog Number
MP Biomedicals	05208052

Database	Data ID
PubChem	66932

M. W.

370.56648

CAS

1330-86-5

Similarity

N/A

ID: 108611

1,9-dioctyl nonanedioate

$$$$ Data

M. F.

C25H48O4

Suppliers	Catalog Number
MP Biomedicals	05208053 05208741

Database	Data ID
PubChem	74943

M. W.

412.64622

CAS

103-24-2

Similarity

N/A

ID: 108612

N,N-dibutylprop-2-enamide

$$$$ Data

M. F.

C11H21NO

Suppliers	Catalog Number
MP Biomedicals	05208060

Database	Data ID
PubChem	10419855

M. W.

183.29054

CAS

Similarity

N/A

ID: 108613

1,3,5-triazine-2,4,6-trithiol amine

$$$$ Data

M. F.

C3H6N4S3

Suppliers	Catalog Number
MP Biomedicals	05208071

Database	Data ID
PubChem	19105671

M. W.

194.30154

CAS

Similarity

N/A

ID: 108614

1-phenylethyl propanoate

$$$$ Data

M. F.

C11H14O2

Suppliers	Catalog Number
Sigma Aldrich	277401
MP Biomedicals	05208072
Alfa Aesar	B21283

Database	Data ID
Wikipedia	2-Phenethyl_propionate
PubChem	8432

M. W.

178.22766

CAS

122-70-3

Similarity

N/A

ID: 108615

ammonium trifluorostannanide

$$$$ Data

M. F.

F3H4NSn

Suppliers	Catalog Number
MP Biomedicals	05208073

Database	Data ID
PubChem	27437

M. W.

193.7346696

CAS

15660-29-4

Similarity

N/A

ID: 108616

7aH-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

$$$$ Data

M. F.

C4H3N5O

Suppliers	Catalog Number
MP Biomedicals	05208081

Database	Data ID
PubChem	409610

M. W.

137.09952

CAS

2683-90-1

Similarity

N/A

ID: 108617

trifluoromanganese

$$$$ Data

M. F.

F3Mn

Suppliers	Catalog Number
Sigma Aldrich	339296
MP Biomedicals	05208084

Database	Data ID
PubChem	522682

M. W.

111.9332586

CAS

7783-53-1

Similarity

N/A

ID: 108618

3-amino-7-(dimethylamino)-2-methyl-5$l^{5},10-phenazin-5-ylium-5-yl chloride

$$$$ Data

M. F.

C15H16ClN4

Suppliers	Catalog Number
MP Biomedicals	05208091

Database	Data ID
PubChem	44135608

M. W.

287.76734

CAS

6409-77-4

Similarity

N/A

ID: 108619

bicyclo[3.1.1]trimanganoxane

$$$$ Data

M. F.

Mn3O4

Suppliers	Catalog Number
MP Biomedicals	05208095

Database	Data ID
PubChem	25021876

M. W.

228.811747

CAS

1309-55-3

Similarity

N/A

ID: 108620

barium(2+) ion dihydride

$$$$ Data

M. F.

Ba++

Suppliers	Catalog Number
MP Biomedicals	05208097

Database	Data ID
PubChem	5483624

M. W.

137.327

CAS

13477-09-3

Similarity

N/A

ID: 108621

tribarium(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate)

$$$$ Data

M. F.

C12H10Ba3O14

Suppliers	Catalog Number
Sigma Aldrich	11770
MP Biomedicals	05208100

Database	Data ID
PubChem	9810971

M. W.

790.1804

CAS

6487-29-2

Similarity

N/A

ID: 108622

barium(2+) ion didimethylarsinate

$$$$ Data

M. F.

C4H12As2BaO4

Suppliers	Catalog Number
MP Biomedicals	05208101

Database	Data ID
PubChem	25021277

M. W.

411.30588

CAS

Similarity

N/A

ID: 108623

dibutylamine; octadec-9-enoic acid

$$$$ Data

M. F.

C26H53NO2

Suppliers	Catalog Number
MP Biomedicals	05208108

Database	Data ID
PubChem	6506187

M. W.

411.70452

CAS

Similarity

N/A

ID: 108624

1,6-dibromonaphthalen-2-ol

$$$$ Data

M. F.

C10H6Br2O

Suppliers	Catalog Number
MP Biomedicals	05208118

Database	Data ID
PubChem	27768

M. W.

301.96204

CAS

16239-18-2

Similarity

N/A

ID: 108625

2-(dibutylamino)ethan-1-ol

$$$$ Data

M. F.

C10H23NO

Suppliers	Catalog Number
Sigma Aldrich	550035 168491 34540
MP Biomedicals	05208122

Database	Data ID
PubChem	7621

M. W.

173.29572

CAS

102-81-8

Similarity

N/A

ID: 108626

2,6-di-tert-butyl-4-[(dimethylamino)methyl]phenol

$$$$ Data More

M. F.

C17H29NO

Suppliers	Catalog Number
Sigma Aldrich	413275
MP Biomedicals	05208125
Alfa Aesar	B21952

Database	Data ID
PubChem	66609

M. W.

263.41826

CAS

88-27-7

Similarity

N/A

ID: 108627

3-(dibutylamino)propanenitrile

$$$$ Data

M. F.

C11H22N2

Suppliers	Catalog Number
MP Biomedicals	05208126

Database	Data ID
PubChem	33155

M. W.

182.30578

CAS

25726-99-2

Similarity

N/A

ID: 108628

(3-aminopropyl)dibutylamine

$$$$ Data More

M. F.

C11H26N2

Suppliers	Catalog Number
Sigma Aldrich	D45606
MP Biomedicals	05208127
Alfa Aesar	L10047

Database	Data ID
PubChem	1626

M. W.

186.33754

CAS

102-83-0

Similarity

N/A

ID: 108629

1,4-dibutyl 2-methylidenebutanedioate

$$$$ Data

M. F.

C13H22O4

Suppliers	Catalog Number
Sigma Aldrich	476196
MP Biomedicals	05208129

Database	Data ID
PubChem	75080

M. W.

242.31138

CAS

2155-60-4

Similarity

N/A

ID: 108630

N,N'-di-tert-butylethanediamide

$$$$ Data

M. F.

C10H20N2O2

Suppliers	Catalog Number
MP Biomedicals	05208130

Database	Data ID
PubChem	277522

M. W.

200.278

CAS

Similarity

N/A

ID: 108631

dibutoxyphosphinic acid

$$$$ Data

M. F.

C8H19O4P

Suppliers	Catalog Number
Sigma Aldrich	34810 68572
MP Biomedicals	05208132
Alfa Aesar	43371

Database	Data ID
PubChem	7881

M. W.

210.207821

CAS

107-66-4

Similarity

N/A

ID: 108632

2,3-dichloro-1,4-dioxane

$$$$ Data

M. F.

C4H6Cl2O2

Suppliers	Catalog Number
MP Biomedicals	05208133

Database	Data ID
PubChem	7246

M. W.

156.99524

CAS

95-59-0

Similarity

N/A

ID: 108633

lithium(1+) ion λ?¹-alumanuide

$$$$ Data

M. F.

AlLi

Suppliers	Catalog Number
Sigma Aldrich	212792 212776 593702 (more...)
MP Biomedicals	05208139
Alfa Aesar	89643 A18116 13442

Database	Data ID
Wikipedia	Lithium_aluminium_hydride
PubChem	0

M. W.

33.922538

CAS

16853-85-3

Similarity

N/A

ID: 108634

praseodymium(3+) ion tris(nitrooxidane)

$$$$ Data

M. F.

N3O9Pr

Suppliers	Catalog Number
MP Biomedicals	05217123 05208145
Alfa Aesar	11240 12909

Database	Data ID
PubChem	498125

M. W.

326.92235

CAS

15878-77-0

Similarity

N/A

ID: 108635

1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene

$$$$ Data

M. F.

C14H10Cl4

Suppliers	Catalog Number
Sigma Aldrich	B39607 B39593 35486 (more...)
MP Biomedicals	05208146
TRC	D434185

Database	Data ID
Wikipedia	Dichlorodiphenyldichloroethane
PubChem	6294

M. W.

320.0412

CAS

72-54-8

Similarity

N/A

ID: 108636

2,4-dichloro-3,5-dinitrobenzoic acid

$$$$ Data

M. F.

C7H2Cl2N2O6

Suppliers	Catalog Number
Sigma Aldrich	D60850
MP Biomedicals	05208148

Database	Data ID
PubChem	96497

M. W.

281.00658

CAS

52729-03-0

Similarity

N/A

ID: 108637

1,9-diethyl nonanedioate

$$$$ Data

M. F.

C13H24O4

Suppliers	Catalog Number
Sigma Aldrich	124583
MP Biomedicals	05208152

Database	Data ID
PubChem	12204

M. W.

244.32726

CAS

624-17-9

Similarity

N/A

ID: 108638

1,3-diethyl-1,3-diphenylurea

$$$$ Data

M. F.

C17H20N2O

Suppliers	Catalog Number
Sigma Aldrich	372889
MP Biomedicals	05208154

Database	Data ID
Wikipedia	Centralite
PubChem	6828

M. W.

268.3535

CAS

85-98-3

Similarity

N/A

ID: 108639

1,3-diphenylpropan-2-one

$$$$ Data

M. F.

C15H14O

Suppliers	Catalog Number
Sigma Aldrich	W239704 D204609 33790
MP Biomedicals	05208157
Alfa Aesar	L02830

Database	Data ID
Wikipedia	Dibenzyl_ketone
PubChem	7593

M. W.

210.27106

CAS

102-04-5

Similarity

N/A

ID: 108640

manganese(2+) ion dioxochromiumbis(olate)

$$$$ Data

M. F.

CrMnO4

Suppliers	Catalog Number
MP Biomedicals	05208161

Database	Data ID
PubChem	6453173

M. W.

170.931749

CAS

55392-76-2

Similarity

N/A

ID: 108641

2-(N-acetylacetamido)-3-(4-hydroxyphenyl)propanoic acid

$$$$ Data

M. F.

C13H15NO5

Suppliers	Catalog Number
MP Biomedicals	05208163

Database	Data ID
PubChem	44135509

M. W.

265.2619

CAS

Similarity

N/A

ID: 108642

manganese(2+) ion dibutanoate

$$$$ Data

M. F.

C8H14MnO4

Suppliers	Catalog Number
MP Biomedicals	05208164

Database	Data ID
PubChem	160812

M. W.

229.132409

CAS

637-86-5

Similarity

N/A

ID: 108643

manganese(2+) ion boranylidyne oxidandiide

$$$$ Data

M. F.

BMnO

Suppliers	Catalog Number
MP Biomedicals	05208167

Database	Data ID
PubChem	6336994

M. W.

81.748449

CAS

12228-91-0

Similarity

N/A

ID: 108644

manganese(2+) ion dibromide

$$$$ Data

M. F.

Br2Mn

Suppliers	Catalog Number
MP Biomedicals	05208168
Alfa Aesar	32736 A18321

Database	Data ID
PubChem	6432071

M. W.

214.746049

CAS

13446-03-2

Similarity

N/A

ID: 108645

copper(2+) ion dioxochromiumbis(olate)

$$$$ Data

M. F.

CrCuO4

Suppliers	Catalog Number
MP Biomedicals	05208169

Database	Data ID
PubChem	61646

M. W.

179.5397

CAS

13548-42-0

Similarity

N/A

ID: 108646

copper(2+) ion bis(naphthalene-2-carboxylate)

$$$$ Data

M. F.

C22H14CuO4

Suppliers	Catalog Number
MP Biomedicals	05208172

Database	Data ID
PubChem	15607801

M. W.

405.89016

CAS

1338-02-9

Similarity

N/A

ID: 108647

2-[2-(but-2-en-1-yl)phenoxy]acetic acid

$$$$ Data

M. F.

C12H14O3

Suppliers	Catalog Number
MP Biomedicals	05208180

Database	Data ID
PubChem	5356514

M. W.

206.23776

CAS

6626-26-2

Similarity

N/A

ID: 108648

ethyl N-[3-(dimethylamino)propyl]carbamate

$$$$ Data

M. F.

C8H18N2O2

Suppliers	Catalog Number
MP Biomedicals	05208188

Database	Data ID
PubChem	247465

M. W.

174.24072

CAS

25593-53-7

Similarity

N/A

ID: 108649

4-(but-2-en-1-yl)phenol

$$$$ Data

M. F.

C10H12O

Suppliers	Catalog Number
MP Biomedicals	05208193

Database	Data ID
PubChem	221736

M. W.

148.20168

CAS

13037-71-3

Similarity

N/A

ID: 108650

$l^{1}-thallanylium acetate

$$$$ Data

M. F.

C2H3O2Tl

Suppliers	Catalog Number
Sigma Aldrich	88204 14765
MP Biomedicals	05208194
Alfa Aesar	11102 11842

Database	Data ID
PubChem	11247

M. W.

263.42732

CAS

563-68-8

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