Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C2H5LiO

Suppliers	Catalog Number
Sigma Aldrich	400203 400246 400254
MP Biomedicals	05209337

Database	Data ID
PubChem	23661847

M. W.

52.0015

CAS

2388-07-0

Similarity

N/A

ID: 108952

4-(2-methylpropyl)quinoline

$$$$ Data

M. F.

C13H15N

Suppliers	Catalog Number
MP Biomedicals	05209338

Database	Data ID
PubChem	74005

M. W.

185.2649

CAS

1333-58-0

Similarity

N/A

ID: 108953

benzyl pyridine-3-carboxylate

$$$$ Data More

M. F.

C13H11NO2

Suppliers	Catalog Number
Sigma Aldrich	72351
MP Biomedicals	05209339
Alfa Aesar	A18505

Database	Data ID
PubChem	7191

M. W.

213.23194

CAS

94-44-0

Similarity

N/A

ID: 108954

lithium(1+) ion alumanoylolate

$$$$ Data

M. F.

AlHLiO2

Suppliers	Catalog Number
Sigma Aldrich	336637
MP Biomedicals	05209344
Alfa Aesar	13412

Database	Data ID
Wikipedia	Lithium_aluminate
PubChem	123268

M. W.

66.929278

CAS

12003-67-7

Similarity

N/A

ID: 108955

lithium(1+) ion acetate

$$$$ Data More

M. F.

C2H3LiO2

Suppliers	Catalog Number
Sigma Aldrich	517992
MP Biomedicals	05209345
Alfa Aesar	12982

Database	Data ID
PubChem	3474584

M. W.

65.98502

CAS

546-89-4

Similarity

N/A

ID: 108956

18-amino-10-[(2-aminoethyl)amino]octadecan-9-ol

$$$$ Data

M. F.

C20H45N3O

Suppliers	Catalog Number
MP Biomedicals	05209348

Database	Data ID
PubChem	21321016

M. W.

343.5908

CAS

Similarity

N/A

ID: 108957

diiodotellane

$$$$ Data

M. F.

I2Te

Suppliers	Catalog Number
MP Biomedicals	05209349

Database	Data ID
PubChem	10970946

M. W.

381.40894

CAS

13451-16-6

Similarity

N/A

ID: 108958

(2,5-dioxoimidazolidin-4-yl)urea; 4-aminobenzene-1-sulfonamide

$$$$ Data

M. F.

C10H14N6O5S

Suppliers	Catalog Number
MP Biomedicals	05209352

Database	Data ID
PubChem	44135721

M. W.

330.32036

CAS

12124-90-2

Similarity

N/A

ID: 108959

3-(aminooxy)propane-1,2-diol

$$$$ Data

M. F.

C3H9NO3

Suppliers	Catalog Number
MP Biomedicals	05209353

Database	Data ID
PubChem	13273090

M. W.

107.10846

CAS

616-30-8

Similarity

N/A

ID: 108960

9H-fluoren-9-amine hydrochloride

$$$$ Data

M. F.

C13H12ClN

Suppliers	Catalog Number
Sigma Aldrich	A55608
MP Biomedicals	05209358

Database	Data ID
PubChem	2724685

M. W.

217.69408

CAS

5978-75-6

Similarity

N/A

ID: 108961

2-amino-1,4,5,6-tetrahydropyrimidine-4,6-dione

$$$$ Data

M. F.

C4H5N3O2

Suppliers	Catalog Number
MP Biomedicals	05209360
Enamine	EN300-81563

Database	Data ID
PubChem	78146

M. W.

127.1014

CAS

4425-67-6

Similarity

N/A

ID: 108962

amino(2,5-dimethoxyphenyl)-$l^{3}-chloranyl

$$$$ Data

M. F.

C8H11ClNO2

Suppliers	Catalog Number
MP Biomedicals	05209363

Database	Data ID
PubChem	44135368

M. W.

188.63144

CAS

Similarity

N/A

ID: 108963

anthracen-2-amine

$$$$ Data More

M. F.

C14H11N

Suppliers	Catalog Number
Sigma Aldrich	A38800 06765
MP Biomedicals	05209374
Alfa Aesar	L14269

Database	Data ID
PubChem	11937

M. W.

193.24384

CAS

613-13-8

Similarity

N/A

ID: 108964

sodium ethanolate

$$$$ Data

M. F.

C2H5NaO

Suppliers	Catalog Number
Sigma Aldrich	71212 71210 156248 (more...)
MP Biomedicals	05209376
Alfa Aesar	L13083 L06230

Database	Data ID
Wikipedia	Sodium_ethoxide
PubChem	2723922

M. W.

68.05027

CAS

141-52-6

Similarity

N/A

ID: 108965

octacosanoic acid

$$$$ Data

M. F.

C28H56O2

Suppliers	Catalog Number
Sigma Aldrich	O4004 284432 74700
MP Biomedicals	05209377

Database	Data ID
Wikipedia	Montanic_acid
PubChem	10470

M. W.

424.74304

CAS

52258-47-6

Similarity

N/A

ID: 108966

methyl 4-nitropentanoate

$$$$ Data

M. F.

C6H11NO4

Suppliers	Catalog Number
MP Biomedicals	05209383

Database	Data ID
PubChem	229650

M. W.

161.15584

CAS

10312-37-5

Similarity

N/A

ID: 108967

sodium 3-carboxybenzene-1-sulfonate

$$$$ Data

M. F.

C7H5NaO5S

Suppliers	Catalog Number
Sigma Aldrich	375411 86129
MP Biomedicals	05209386
Alfa Aesar	B23556

Database	Data ID
PubChem	23670749

M. W.

224.16637

CAS

17625-03-5

Similarity

N/A

ID: 108968

2-ethylaniline

$$$$ Data More

M. F.

C8H11N

Suppliers	Catalog Number
Sigma Aldrich	E11803 03060
MP Biomedicals	05209392
Alfa Aesar	A14984

Database	Data ID
PubChem	11357

M. W.

121.17964

CAS

578-54-1

Similarity

N/A

ID: 108969

4-ethylaniline

$$$$ Data More

M. F.

C8H11N

Suppliers	Catalog Number
Sigma Aldrich	E12001 03070
MP Biomedicals	05209393
Alfa Aesar	B24652

Database	Data ID
PubChem	11504

M. W.

121.17964

CAS

589-16-2

Similarity

N/A

ID: 108970

nickel(2+) ion 2,3-dihydroxybutanedioate

$$$$ Data

M. F.

C4H4NiO6

Suppliers	Catalog Number
MP Biomedicals	05209397

Database	Data ID
PubChem	14454767

M. W.

206.76436

CAS

52022-10-3

Similarity

N/A

ID: 108971

7-methyloctan-4-ol

$$$$ Data

M. F.

C9H20O

Suppliers	Catalog Number
MP Biomedicals	05209399

Database	Data ID
PubChem	118118

M. W.

144.2545

CAS

33933-77-6

Similarity

N/A

ID: 108972

nickel(2+) ion disulfamate

$$$$ Data

M. F.

H4N2NiO6S2

Suppliers	Catalog Number
MP Biomedicals	05209402
Alfa Aesar	40501 89020

Database	Data ID
PubChem	83720

M. W.

250.86496

CAS

13770-89-3

Similarity

N/A

ID: 108973

iron(2+) ion tris(5-methyl-1,10-phenanthroline) diperchlorate

$$$$ Data

M. F.

C39H30Cl2FeN6O8

Suppliers	Catalog Number
MP Biomedicals	05209403

Database	Data ID
PubChem	84970

M. W.

837.4419

CAS

15526-61-1

Similarity

N/A

ID: 108974

2-chloro-7-methyl-7H-purin-6-amine

$$$$ Data

M. F.

C6H6ClN5

Suppliers	Catalog Number
MP Biomedicals	05209408

Database	Data ID
PubChem	227462

M. W.

183.59834

CAS

5453-10-1

Similarity

N/A

ID: 108975

4-benzamido-2,5-diethoxybenzene-1-diazonium chloride

$$$$ Data

M. F.

C17H18ClN3O3

Suppliers	Catalog Number
MP Biomedicals	05209412

Database	Data ID
PubChem	14094452

M. W.

347.79612

CAS

120-00-3

Similarity

N/A

ID: 108976

nickel(2+) ion bis(4-cyclohexylbutanoate)

$$$$ Data

M. F.

C20H34NiO4

Suppliers	Catalog Number
MP Biomedicals	05209414

Database	Data ID
PubChem	77985

M. W.

397.17496

CAS

3906-55-6

Similarity

N/A

ID: 108977

(2R,3R,4S,5R)-2-methoxyoxane-3,4,5-triol

$$$$ Data

M. F.

C6H12O5

Suppliers	Catalog Number
Sigma Aldrich	M5878
MP Biomedicals	05209415

Database	Data ID
PubChem	11768891

M. W.

164.15648

CAS

612-05-5

Similarity

N/A

ID: 108978

molybdenum

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	266930 366986 266922 (more...)
MP Biomedicals	05209416
Alfa Aesar	40868 13242 41919 (more...)

Database	Data ID
PubChem	23932

M. W.

95.96

CAS

12027-67-7

Similarity

N/A

ID: 108979

1-ethenyl-4-phenoxybenzene

$$$$ Data

M. F.

C14H12O

Suppliers	Catalog Number
MP Biomedicals	05209418
Alfa Aesar	L10979

Database	Data ID
PubChem	78671

M. W.

196.24448

CAS

4973-29-9

Similarity

N/A

ID: 108980

sodium 4-aminonaphthalene-1-sulfonate

$$$$ Data

M. F.

C10H8NNaO3S

Suppliers	Catalog Number
MP Biomedicals	05209430
A&J Pharmtech	AJA-O10373

Database	Data ID
PubChem	23665720

M. W.

245.23019

CAS

130-13-2

Similarity

N/A

ID: 108981

molybdenumylidyneborane

$$$$ Data

M. F.

BH2Mo

Suppliers	Catalog Number
Sigma Aldrich	709182
MP Biomedicals	05209433
Alfa Aesar	12563

Database	Data ID
PubChem	82790

M. W.

108.78688

CAS

12006-98-3

Similarity

N/A

ID: 108982

dioxomolybdenum

$$$$ Data

M. F.

MoO2

Suppliers	Catalog Number
Sigma Aldrich	234761 711209
MP Biomedicals	05209434

Database	Data ID
PubChem	29320

M. W.

127.9588

CAS

18868-43-4

Similarity

N/A

ID: 108983

tetradecanal

$$$$ Data

M. F.

C14H28O

Suppliers	Catalog Number
MP Biomedicals	05209436
TRC	T291440
InterBioScreen	STOCK1N-73291

Database	Data ID
Wikipedia	Myristyl_aldehyde
PubChem	31291

M. W.

212.37152

CAS

124-25-4

Similarity

N/A

ID: 108984

4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylidene}-N,N-dimethylcycl...

$$$$ Data

M. F.

C24H28ClN3

Suppliers	Catalog Number
MP Biomedicals	05209437
Alfa Aesar	42754

Database	Data ID
PubChem	2724052

M. W.

393.95222

CAS

8004-87-3

Similarity

N/A

ID: 108985

disodium benzene-1,4-dicarboxylate

$$$$ Data

M. F.

C8H4Na2O4

Suppliers	Catalog Number
Sigma Aldrich	280828
MP Biomedicals	05209438

Database	Data ID
PubChem	82305

M. W.

210.0945

CAS

10028-70-3

Similarity

N/A

ID: 108986

nickel(2+) ion bis((dimethylcarbamothioyl)sulfanide)

$$$$ Data

M. F.

C6H12N2NiS4

Suppliers	Catalog Number
MP Biomedicals	05209440

Database	Data ID
PubChem	84966

M. W.

299.12628

CAS

15521-65-0

Similarity

N/A

ID: 108987

tetradecanamide

$$$$ Data

M. F.

C14H29NO

Suppliers	Catalog Number
MP Biomedicals	05209441
Alfa Aesar	B22610

Database	Data ID
PubChem	69492

M. W.

227.38616

CAS

638-58-4

Similarity

N/A

ID: 108988

(naphthalen-1-yl)urea

$$$$ Data

M. F.

C11H10N2O

Suppliers	Catalog Number
MP Biomedicals	05209442
Enamine	EN300-115215
Bide Pharmatech	BD59784

Database	Data ID
PubChem	81387

M. W.

186.2099

CAS

6950-84-1

Similarity

N/A

ID: 108989

1,1,2,2,3,3-hexachloro-1-fluoropropane

$$$$ Data

M. F.

C3HCl6F

Suppliers	Catalog Number
MP Biomedicals	05209445

Database	Data ID
PubChem	25021736

M. W.

268.7564432

CAS

Similarity

N/A

ID: 108990

{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-...

$$$$ Data

M. F.

C10H14N5O8P

Suppliers	Catalog Number
MP Biomedicals	05209447

Database	Data ID
Wikipedia	Guanosine_monophosphate
PubChem	6804

M. W.

363.220621

CAS

85-32-5

Similarity

N/A

ID: 108991

hept-3-ene

$$$$ Data

M. F.

C7H14

Suppliers	Catalog Number
Sigma Aldrich	110825 51920
MP Biomedicals	05209452
Alfa Aesar	B25297

Database	Data ID
PubChem	5357259

M. W.

98.18606

CAS

592-78-9

Similarity

N/A

ID: 108992

hept-3-en-1-ol

$$$$ Data

M. F.

C7H14O

Suppliers	Catalog Number
MP Biomedicals	05209453

Database	Data ID
PubChem	5318018

M. W.

114.18546

CAS

1708-81-2

Similarity

N/A

ID: 108993

1,2-dibora-3-hafnacycloprop-1-ene

$$$$ Data

M. F.

B2H2Hf

Suppliers	Catalog Number
MP Biomedicals	05209455
Alfa Aesar	43664

Database	Data ID
Wikipedia	Hafnium_diboride
PubChem	24884383

M. W.

202.12788

CAS

12007-23-7

Similarity

N/A

ID: 108994

3-(azepan-1-yl)propanenitrile

$$$$ Data

M. F.

C9H16N2

Suppliers	Catalog Number
MP Biomedicals	05209466

Database	Data ID
PubChem	70302

M. W.

152.23674

CAS

937-51-9

Similarity

N/A

ID: 108995

1,1,1,2,3,3,3-heptachloropropane

$$$$ Data

M. F.

C3HCl7

Suppliers	Catalog Number
MP Biomedicals	05209469

Database	Data ID
PubChem	77457

M. W.

285.21104

CAS

3849-33-0

Similarity

N/A

ID: 108996

2-methyldecan-3-one

$$$$ Data

M. F.

C11H22O

Suppliers	Catalog Number
MP Biomedicals	05219492 05209470

Database	Data ID
PubChem	79588

M. W.

170.29178

CAS

5463-82-1

Similarity

N/A

ID: 108997

hexyl acetate

$$$$ Data

M. F.

C8H16O2

Suppliers	Catalog Number
Sigma Aldrich	C8634 108154 W256501 (more...)
MP Biomedicals	05209473
Alfa Aesar	L06342

Database	Data ID
Wikipedia	Hexyl_acetate
PubChem	8908

M. W.

144.21144

CAS

142-92-7

Similarity

N/A

ID: 108998

hept-2-ene

$$$$ Data

M. F.

C7H14

Suppliers	Catalog Number
Sigma Aldrich	H3410
MP Biomedicals	05209475

Database	Data ID
PubChem	639662

M. W.

98.18606

CAS

14686-13-6

Similarity

N/A

ID: 108999

2-hydroxy-4-methoxy-6-methylbenzoic acid

$$$$ Data

M. F.

C9H10O4

Suppliers	Catalog Number
MP Biomedicals	05209482

Database	Data ID
PubChem	586575

M. W.

182.1733

CAS

537-09-7

Similarity

N/A

ID: 109000

1,2,3-trimethylbenzene

$$$$ Data

M. F.

C9H12

Suppliers	Catalog Number
Sigma Aldrich	T73202 45935
MP Biomedicals	05209484
Bide Pharmatech	BD52819

Database	Data ID
Wikipedia	1,2,3-Trimethylbenzene
PubChem	10686

M. W.

120.19158

CAS

526-73-8

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