Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C10H18O4

Suppliers	Catalog Number
Sigma Aldrich	227137 75720
MP Biomedicals	05224603
Bide Pharmatech	BD124254

Database	Data ID
PubChem	16306

M. W.

202.24752

CAS

2050-60-4

Similarity

N/A

ID: 112552

tetramethylbutanedinitrile

$$$$ Data

M. F.

C8H12N2

Suppliers	Catalog Number
MP Biomedicals	05224605

Database	Data ID
Wikipedia	Tetramethylsuccinonitrile
PubChem	18745

M. W.

136.19428

CAS

3333-52-6

Similarity

N/A

ID: 112553

N-(2-chloroethyl)benzamide

$$$$ Data

M. F.

C9H10ClNO

Suppliers	Catalog Number
Sigma Aldrich	191302
MP Biomedicals	05224606
Alfa Aesar	L06212

Database	Data ID
PubChem	101439

M. W.

183.6348

CAS

26385-07-9

Similarity

N/A

ID: 112554

2-(diethylamino)propanenitrile

$$$$ Data

M. F.

C7H14N2

Suppliers	Catalog Number
MP Biomedicals	05224607

Database	Data ID
PubChem	11205756

M. W.

126.19946

CAS

5351-04-2

Similarity

N/A

ID: 112555

sodium ethenesulfonate

$$$$ Data

M. F.

C2H3NaO3S

Suppliers	Catalog Number
Sigma Aldrich	278416 95061
MP Biomedicals	05224608
Alfa Aesar	L15356

Database	Data ID
PubChem	3270262

M. W.

130.09819

CAS

1184-84-5

Similarity

N/A

ID: 112556

1,4-diethyl 2-(2-nitropropan-2-yl)butanedioate

$$$$ Data

M. F.

C11H19NO6

Suppliers	Catalog Number
MP Biomedicals	05224611

Database	Data ID
PubChem	44135526

M. W.

261.27166

CAS

Similarity

N/A

ID: 112557

3-ethyl-2-methylpentan-3-ol

$$$$ Data

M. F.

C8H18O

Suppliers	Catalog Number
MP Biomedicals	05224618

Database	Data ID
PubChem	136390

M. W.

130.22792

CAS

597-05-7

Similarity

N/A

ID: 112558

5-ethylnon-1-ene

$$$$ Data

M. F.

C11H22

Suppliers	Catalog Number
MP Biomedicals	05224626

Database	Data ID
PubChem	550826

M. W.

154.29238

CAS

Similarity

N/A

ID: 112559

3-ethyloctane

$$$$ Data

M. F.

C10H22

Suppliers	Catalog Number
MP Biomedicals	05224630

Database	Data ID
PubChem	79985

M. W.

142.28168

CAS

5881-17-4

Similarity

N/A

ID: 112560

3-ethyloctan-4-ol

$$$$ Data

M. F.

C10H22O

Suppliers	Catalog Number
MP Biomedicals	05224631

Database	Data ID
PubChem	143954

M. W.

158.28108

CAS

63126-48-7

Similarity

N/A

ID: 112561

3-ethyloct-4-ene

$$$$ Data

M. F.

C10H20

Suppliers	Catalog Number
MP Biomedicals	05224641

Database	Data ID
PubChem	5365952

M. W.

140.2658

CAS

Similarity

N/A

ID: 112562

3-methyl-1-phenylurea

$$$$ Data

M. F.

C8H10N2O

Suppliers	Catalog Number
MP Biomedicals	05224645

Database	Data ID
PubChem	13880

M. W.

150.1778

CAS

1007-36-9

Similarity

N/A

ID: 112563

europium(3+) ion tribromide

$$$$ Data

M. F.

Br3Eu

Suppliers	Catalog Number
MP Biomedicals	05224650
Alfa Aesar	13213

Database	Data ID
PubChem	25021675

M. W.

391.676

CAS

Similarity

N/A

ID: 112564

dieuropium(3+) ion tris(dioxotungstenbis(olate))

$$$$ Data

M. F.

Eu2O12W3

Suppliers	Catalog Number
MP Biomedicals	05224652

Database	Data ID
PubChem	25021678

M. W.

1047.4408

CAS

Similarity

N/A

ID: 112565

naphthalene-1-sulfonic acid

$$$$ Data More

M. F.

C10H8O3S

Suppliers	Catalog Number
Sigma Aldrich	186341
MP Biomedicals	05224657
Enamine	EN300-19780

Database	Data ID
PubChem	6812

M. W.

208.23372

CAS

85-47-2

Similarity

N/A

ID: 112566

prop-2-en-1-yl 10-(3-hexyloxiran-2-yl)decanoate

$$$$ Data

M. F.

C21H38O3

Suppliers	Catalog Number
MP Biomedicals	05224666

Database	Data ID
PubChem	44135760

M. W.

338.52462

CAS

Similarity

N/A

ID: 112567

N-(2-methoxyphenyl)-3-oxo-3-phenylpropanamide

$$$$ Data

M. F.

C16H15NO3

Suppliers	Catalog Number
MP Biomedicals	05224668

Database	Data ID
PubChem	7079

M. W.

269.2952

CAS

92-16-0

Similarity

N/A

ID: 112568

cyclohexyl(2,4-dinitrophenoxycarbonyl)disulfanylaminyl

$$$$ Data

M. F.

C13H16N3O6S2

Suppliers	Catalog Number
MP Biomedicals	05224671

Database	Data ID
PubChem	0

M. W.

374.41264

CAS

Similarity

N/A

ID: 112569

hept-3-ene-1,7-diol

$$$$ Data

M. F.

C7H14O2

Suppliers	Catalog Number
MP Biomedicals	05224673

Database	Data ID
PubChem	5782052

M. W.

130.18486

CAS

Similarity

N/A

ID: 112570

tricopper(2+) ion diphosphanetriide

$$$$ Data

M. F.

Cu3P2

Suppliers	Catalog Number
MP Biomedicals	05224676

Database	Data ID
PubChem	159399

M. W.

252.585522

CAS

12019-57-7

Similarity

N/A

ID: 112571

aminomethanesulfonic acid

$$$$ Data More

M. F.

CH5NO3S

Suppliers	Catalog Number
Sigma Aldrich	127442 08398
MP Biomedicals	05224679
Alfa Aesar	B23441

Database	Data ID
PubChem	83791

M. W.

111.1203

CAS

13881-91-9

Similarity

N/A

ID: 112572

iron(3+) ion tris(2-hydroxybenzoate)

$$$$ Data

M. F.

C21H15FeO9

Suppliers	Catalog Number
MP Biomedicals	05224683

Database	Data ID
PubChem	54686277

M. W.

467.1834

CAS

Similarity

N/A

ID: 112573

iron(2+) ion 1-(carboxymethyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-id...

$$$$ Data

M. F.

C12H12FeO2

Suppliers	Catalog Number
MP Biomedicals	05224684

Database	Data ID
PubChem	6477725

M. W.

244.06748

CAS

1287-16-7

Similarity

N/A

ID: 112574

(cyclopentylmethyl)trimethylazanium cyclopentane iron iodide

$$$$ Data

M. F.

C14H30FeIN

Suppliers	Catalog Number
MP Biomedicals	05224686

Database	Data ID
PubChem	25113412

M. W.

395.14417

CAS

12086-40-7

Similarity

N/A

ID: 112575

4-[2-(aziridin-1-yl)ethyl]morpholine

$$$$ Data

M. F.

C8H16N2O

Suppliers	Catalog Number
MP Biomedicals	05224708

Database	Data ID
PubChem	21561544

M. W.

156.22544

CAS

Similarity

N/A

ID: 112576

dysprosium(3+) ion trichloride

$$$$ Data

M. F.

Cl3Dy

Suppliers	Catalog Number
MP Biomedicals	05224715
Alfa Aesar	35692

Database	Data ID
PubChem	9795389

M. W.

268.859

CAS

10025-74-8

Similarity

N/A

ID: 112577

europium(3+) ion trichloride

$$$$ Data

M. F.

Cl3Eu

Suppliers	Catalog Number
MP Biomedicals	05224717
Alfa Aesar	35738

Database	Data ID
PubChem	9859933

M. W.

258.323

CAS

10025-76-0

Similarity

N/A

ID: 112578

potassium (cyanooxy)tungstenoylolate

$$$$ Data

M. F.

CKNO4W

Suppliers	Catalog Number
MP Biomedicals	05224718

Database	Data ID
PubChem	25022083

M. W.

312.9533

CAS

Similarity

N/A

ID: 112579

ethyl (2S)-2-amino-5-(3-nitrocarbamimidamido)pentanoate hydrochloride

$$$$ Data

M. F.

C8H18ClN5O4

Suppliers	Catalog Number
MP Biomedicals	05224719

Database	Data ID
PubChem	71300219

M. W.

283.71262

CAS

Similarity

N/A

ID: 112580

oxepane

$$$$ Data

M. F.

C6H12O

Suppliers	Catalog Number
MP Biomedicals	05224720
Alfa Aesar	L09992

Database	Data ID
Wikipedia	Oxepane
PubChem	11618

M. W.

100.15888

CAS

592-90-5

Similarity

N/A

ID: 112581

2-methyloxane

$$$$ Data

M. F.

C6H12O

Suppliers	Catalog Number
MP Biomedicals	05224721

Database	Data ID
PubChem	139099

M. W.

100.15888

CAS

Similarity

N/A

ID: 112582

trichloroneodymium

$$$$ Data

M. F.

Cl3Nd

Suppliers	Catalog Number
Sigma Aldrich	449946
MP Biomedicals	05224729

Database	Data ID
Wikipedia	Neodymium(III)_chloride
PubChem	66204

M. W.

250.599

CAS

10024-93-8

Similarity

N/A

ID: 112583

trichlorogadolinium

$$$$ Data

M. F.

Cl3Gd

Suppliers	Catalog Number
Sigma Aldrich	703656 721905 721913 (more...)
MP Biomedicals	05224732

Database	Data ID
Wikipedia	Gadolinium(III)_chloride
PubChem	61486

M. W.

263.609

CAS

10138-52-0

Similarity

N/A

ID: 112584

7-nitronaphthalen-2-amine

$$$$ Data

M. F.

C10H8N2O2

Suppliers	Catalog Number
MP Biomedicals	05224735

Database	Data ID
PubChem	15407100

M. W.

188.18272

CAS

Similarity

N/A

ID: 112585

4-phenyl-1,2-dihydronaphthalene

$$$$ Data

M. F.

C16H14

Suppliers	Catalog Number
MP Biomedicals	05224738

Database	Data ID
PubChem	24054

M. W.

206.28236

CAS

7469-40-1

Similarity

N/A

ID: 112586

3-nitronaphthalen-2-amine

$$$$ Data

M. F.

C10H8N2O2

Suppliers	Catalog Number
MP Biomedicals	05224741

Database	Data ID
PubChem	25714

M. W.

188.18272

CAS

13115-28-1

Similarity

N/A

ID: 112587

2-nitronaphthalen-1-amine

$$$$ Data

M. F.

C10H8N2O2

Suppliers	Catalog Number
MP Biomedicals	05224742

Database	Data ID
PubChem	136403

M. W.

188.18272

CAS

607-23-8

Similarity

N/A

ID: 112588

1-bromonaphthalene-2-carbaldehyde

$$$$ Data

M. F.

C11H7BrO

Suppliers	Catalog Number
Sigma Aldrich	779636
MP Biomedicals	05224757

Database	Data ID
PubChem	76909

M. W.

235.07668

CAS

3378-82-3

Similarity

N/A

ID: 112589

2,4-dinitro-1-propoxybenzene

$$$$ Data

M. F.

C9H10N2O5

Suppliers	Catalog Number
MP Biomedicals	05224763

Database	Data ID
PubChem	540226

M. W.

226.1861

CAS

Similarity

N/A

ID: 112590

N-[(2S,3R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7...

$$$$ Data

M. F.

C18H21NO8

Suppliers	Catalog Number
MP Biomedicals	05224777

Database	Data ID
PubChem	71299780

M. W.

379.36124

CAS

37067-30-4

Similarity

N/A

ID: 112591

1-sulfanylpropan-2-ol

$$$$ Data

M. F.

C3H8OS

Suppliers	Catalog Number
Sigma Aldrich	328375
MP Biomedicals	05224779

Database	Data ID
PubChem	102545

M. W.

92.16002

CAS

1068-47-9

Similarity

N/A

ID: 112592

1-(1-isocyanatoethyl)naphthalene

$$$$ Data

M. F.

C13H11NO

Suppliers	Catalog Number
Sigma Aldrich	267864
MP Biomedicals	05224795

Database	Data ID
PubChem	602753

M. W.

197.23254

CAS

88442-63-1

Similarity

N/A

ID: 112593

nickel(2+) ion diacetate tetrahydrate

$$$$ Data

M. F.

C4H14NiO8

Suppliers	Catalog Number
MP Biomedicals	05224798
Alfa Aesar	12223 A13026 10813

Database	Data ID
PubChem	62601

M. W.

248.84256

CAS

6018-89-9

Similarity

N/A

ID: 112594

1-(furan-2-yl)butane-1,3-dione

$$$$ Data

M. F.

C8H8O3

Suppliers	Catalog Number
MP Biomedicals	05224803
Alfa Aesar	B24045

Database	Data ID
PubChem	12168

M. W.

152.14732

CAS

25790-35-6

Similarity

N/A

ID: 112595

gadolinium(3+) ion tris(4-oxopent-2-en-2-olate)

$$$$ Data

M. F.

C15H21GdO6

Suppliers	Catalog Number
MP Biomedicals	05224806
Alfa Aesar	13204

Database	Data ID
PubChem	14123091

M. W.

454.57364

CAS

14284-87-8

Similarity

N/A

ID: 112596

digadolinium(3+) ion tris(dioxotungstenbis(olate))

$$$$ Data

M. F.

Gd2O12W3

Suppliers	Catalog Number
MP Biomedicals	05224810

Database	Data ID
PubChem	25021695

M. W.

1058.0128

CAS

Similarity

N/A

ID: 112597

(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one

$$$$ Data More

M. F.

C10H18O

Suppliers	Catalog Number
Sigma Aldrich	W266701 218235 63677 (more...)
MP Biomedicals	05224811
Alfa Aesar	A13679

Database	Data ID
Wikipedia	Menthone
PubChem	26447

M. W.

154.24932

CAS

14073-97-3

Similarity

N/A

ID: 112598

germanium(2+) ion dichloride

$$$$ Data

M. F.

Cl2Ge

Suppliers	Catalog Number
MP Biomedicals	05224814

Database	Data ID
PubChem	21872934

M. W.

143.546

CAS

10060-11-4

Similarity

N/A

ID: 112599

chlorotriphenylgermane

$$$$ Data

M. F.

C18H15ClGe

Suppliers	Catalog Number
Sigma Aldrich	288217
MP Biomedicals	05224815

Database	Data ID
PubChem	74197

M. W.

339.4047

CAS

1626-24-0

Similarity

N/A

ID: 112600

1,3-bis(octadec-6-enoyloxy)propan-2-yl octadec-6-enoate

$$$$ Data

M. F.

C57H104O6

Suppliers	Catalog Number
Sigma Aldrich	T5784
MP Biomedicals	05224823

Database	Data ID
PubChem	5810914

M. W.

885.43206

CAS

35017-28-8

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