Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C4H10O2

Suppliers	Catalog Number
Sigma Aldrich	B84904 18980 18970
MP Biomedicals	05203774

Database	Data ID
Wikipedia	2,3-Butanediol
PubChem	262

M. W.

90.121

CAS

513-85-9

Similarity

N/A

ID: 107452

calcium dioxomolybdenumbis(olate)

$$$$ Data

M. F.

CaMoO4

Suppliers	Catalog Number
Sigma Aldrich	399590
MP Biomedicals	05203776
Alfa Aesar	43686 41865 10682

Database	Data ID
PubChem	24620

M. W.

200.0356

CAS

7789-82-4

Similarity

N/A

ID: 107453

[(3aR,4R,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d...

$$$$ Data

M. F.

C15H19N5O5

Suppliers	Catalog Number
Sigma Aldrich	858013
MP Biomedicals	05203779
TRC	A179575

Database	Data ID
PubChem	85167

M. W.

349.34186

CAS

15888-38-7

Similarity

N/A

ID: 107454

4-(bromomethyl)benzoyl bromide

$$$$ Data

M. F.

C8H6Br2O

Suppliers	Catalog Number
Sigma Aldrich	529990
MP Biomedicals	05203782

Database	Data ID
PubChem	4640671

M. W.

277.94064

CAS

876-07-3

Similarity

N/A

ID: 107455

chromium(3+) ion phosphate

$$$$ Data

M. F.

CrO4P

Suppliers	Catalog Number
MP Biomedicals	05203808
Alfa Aesar	24110

Database	Data ID
PubChem	62673

M. W.

146.967461

CAS

7789-04-0

Similarity

N/A

ID: 107456

2-methyl-4,6-dinitrophenol

$$$$ Data

M. F.

C7H6N2O5

Suppliers	Catalog Number
Sigma Aldrich	42120 45464 PS57 (more...)
MP Biomedicals	05203810

Database	Data ID
PubChem	10800

M. W.

198.13294

CAS

534-52-1

Similarity

N/A

ID: 107457

2-chlorobut-2-ene

$$$$ Data

M. F.

C4H7Cl

Suppliers	Catalog Number
MP Biomedicals	05203811

Database	Data ID
PubChem	5463022

M. W.

90.55138

CAS

4461-41-0

Similarity

N/A

ID: 107458

(2R)-2-{[(benzyloxy)carbonyl]amino}butanedioic acid

$$$$ Data More

M. F.

C12H13NO6

Suppliers	Catalog Number
Sigma Aldrich	95965
MP Biomedicals	05203815
TRC	C176280

Database	Data ID
PubChem	5289152

M. W.

267.23472

CAS

78663-07-7

Similarity

N/A

ID: 107459

sodium 2,6-dihydroxybenzoate

$$$$ Data

M. F.

C7H5NaO4

Suppliers	Catalog Number
MP Biomedicals	05203823

Database	Data ID
PubChem	23673143

M. W.

176.10197

CAS

935-70-6

Similarity

N/A

ID: 107460

3-butyl-4-methylphenol

$$$$ Data

M. F.

C11H16O

Suppliers	Catalog Number
MP Biomedicals	05203824

Database	Data ID
PubChem	13783521

M. W.

164.24414

CAS

128-37-0

Similarity

N/A

ID: 107461

2-(tert-butylperoxy)-2-methylpropane

$$$$ Data

M. F.

C8H18O2

Suppliers	Catalog Number
Sigma Aldrich	168521
MP Biomedicals	05203825

Database	Data ID
Wikipedia	Di-tert-butyl_peroxide
PubChem	8033

M. W.

146.22732

CAS

110-05-4

Similarity

N/A

ID: 107462

hexyl 2-methylbut-2-enoate

$$$$ Data

M. F.

C11H20O2

Suppliers	Catalog Number
Sigma Aldrich	W500909
MP Biomedicals	05203826

Database	Data ID
PubChem	637523

M. W.

184.2753

CAS

16930-96-4

Similarity

N/A

ID: 107463

tetrafluorothorium

$$$$ Data

M. F.

F4Th

Suppliers	Catalog Number
MP Biomedicals	05203827

Database	Data ID
Wikipedia	Thorium_tetrafluoride
PubChem	83680

M. W.

308.0317128

CAS

13709-59-6

Similarity

N/A

ID: 107464

N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide

$$$$ Data

M. F.

C12H14ClNO4

Suppliers	Catalog Number
MP Biomedicals	05203828
A&J Pharmtech	AJA-O837

Database	Data ID
PubChem	78170

M. W.

271.69686

CAS

4433-79-8

Similarity

N/A

ID: 107465

oxolane-2-carboxylic acid; trichlorochromium

$$$$ Data

M. F.

C5H8Cl3CrO3

Suppliers	Catalog Number
MP Biomedicals	05203833

Database	Data ID
PubChem	44135471

M. W.

274.47032

CAS

Similarity

N/A

ID: 107466

2-aminopentanedioic acid hydrochloride

$$$$ Data

M. F.

C5H10ClNO4

Suppliers	Catalog Number
MP Biomedicals	05203839

Database	Data ID
PubChem	8737

M. W.

183.5902

CAS

138-15-8

Similarity

N/A

ID: 107467

europium(3+) ion tris(nitrooxidane)

$$$$ Data

M. F.

EuN3O9

Suppliers	Catalog Number
MP Biomedicals	05203840
Alfa Aesar	11296

Database	Data ID
PubChem	24983

M. W.

337.9787

CAS

10138-01-9

Similarity

N/A

ID: 107468

(1S,11S,14S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]hept...

$$$$ Data

M. F.

C20H30O2

Suppliers	Catalog Number
MP Biomedicals	05203844

Database	Data ID
PubChem	45357597

M. W.

302.451

CAS

58-18-4

Similarity

N/A

ID: 107469

1-ethyl-4-methylbenzene

$$$$ Data More

M. F.

C9H12

Suppliers	Catalog Number
Sigma Aldrich	E49800 04943
MP Biomedicals	05203846
Alfa Aesar	L02120

Database	Data ID
PubChem	12160

M. W.

120.19158

CAS

622-96-8

Similarity

N/A

ID: 107470

$l^{2}-europium(2+) ion carbonate

$$$$ Data

M. F.

CEuO3

Suppliers	Catalog Number
MP Biomedicals	05203848

Database	Data ID
PubChem	165346

M. W.

211.9729

CAS

5772-74-7

Similarity

N/A

ID: 107471

1-ethenyl-2-methylbenzene

$$$$ Data

M. F.

C9H10

Suppliers	Catalog Number
Sigma Aldrich	69180
MP Biomedicals	05203852
Alfa Aesar	A12676

Database	Data ID
PubChem	11904

M. W.

118.1757

CAS

611-15-4

Similarity

N/A

ID: 107472

europium(3+) ion hexahydrate trichloride

$$$$ Data

M. F.

Cl3EuO6

Suppliers	Catalog Number
MP Biomedicals	05203855
Alfa Aesar	11297 11298

Database	Data ID
PubChem	24838177

M. W.

354.3194

CAS

13759-92-7

Similarity

N/A

ID: 107473

ethenylbenzene

$$$$ Data More

M. F.

C8H8

Suppliers	Catalog Number
Sigma Aldrich	W550159 W323306 240869 (more...)
MP Biomedicals	05203857
Alfa Aesar	42711 41918 44144 (more...)

Database	Data ID
Wikipedia	Styrene
PubChem	7501

M. W.

104.14912

CAS

100-42-5

Similarity

N/A

ID: 107474

2-[(12-hydroxyoctadec-9-enoyl)oxy]ethyl 12-hydroxyoctadec-9-enoate

$$$$ Data

M. F.

C38H70O6

Suppliers	Catalog Number
MP Biomedicals	05203864

Database	Data ID
PubChem	71300195

M. W.

622.9588

CAS

Similarity

N/A

ID: 107475

ethyl 2-ethoxybutanoate

$$$$ Data

M. F.

C8H16O3

Suppliers	Catalog Number
MP Biomedicals	05203866

Database	Data ID
PubChem	22028208

M. W.

160.21084

CAS

Similarity

N/A

ID: 107476

dipotassium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)...

$$$$ Data

M. F.

C10H14K2N2O8

Suppliers	Catalog Number
MP Biomedicals	05203867

Database	Data ID
PubChem	16156

M. W.

368.42336

CAS

2001-94-7

Similarity

N/A

ID: 107477

2-nitrobenzene-1-diazonium

$$$$ Data

M. F.

C6H4N3O2+

Suppliers	Catalog Number
MP Biomedicals	05203878

Database	Data ID
PubChem	110493

M. W.

150.11486

CAS

25910-37-6

Similarity

N/A

ID: 107478

2-phenylquinoline-4-carboxylic acid

$$$$ Data More

M. F.

C16H11NO2

Suppliers	Catalog Number
Selleck Chemicals	S4190
Sigma Aldrich	196479
MP Biomedicals	05203899

Database	Data ID
PubChem	8593

M. W.

249.26404

CAS

132-60-5

Similarity

N/A

ID: 107479

bis(prop-2-en-1-yl) phosphonate

$$$$ Data

M. F.

C6H11O3P

Suppliers	Catalog Number
MP Biomedicals	05203901

Database	Data ID
PubChem	6327420

M. W.

162.123501

CAS

3479-30-9

Similarity

N/A

ID: 107480

copper(2+) ion hexahydrate diperchlorate

$$$$ Data

M. F.

Cl2CuH12O14

Suppliers	Catalog Number
Sigma Aldrich	215392
MP Biomedicals	05203910
Alfa Aesar	11651 44319

Database	Data ID
PubChem	12846356

M. W.

370.53888

CAS

13770-18-8

Similarity

N/A

ID: 107481

tris(copperdiol); dichlorocopper

$$$$ Data

M. F.

Cl2Cu4H6O6

Suppliers	Catalog Number
MP Biomedicals	05203911

Database	Data ID
PubChem	44135802

M. W.

427.13404

CAS

1332-65-6

Similarity

N/A

ID: 107482

cycloheptylurea

$$$$ Data

M. F.

C8H16N2O

Suppliers	Catalog Number
MP Biomedicals	05203915

Database	Data ID
PubChem	294522

M. W.

156.22544

CAS

Similarity

N/A

ID: 107483

copper(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)

$$$$ Data

M. F.

C12H22CuO14

Suppliers	Catalog Number
MP Biomedicals	05203919

Database	Data ID
PubChem	93070

M. W.

453.84068

CAS

13005-35-1

Similarity

N/A

ID: 107484

2-(2-hydroxyethoxy)ethyl dodecanoate

$$$$ Data

M. F.

C16H32O4

Suppliers	Catalog Number
MP Biomedicals	05203930

Database	Data ID
PubChem	67330

M. W.

288.42288

CAS

141-20-8

Similarity

N/A

ID: 107485

4-(2-methylheptan-2-yl)benzene-1,3-diol

$$$$ Data

M. F.

C14H22O2

Suppliers	Catalog Number
MP Biomedicals	05203936

Database	Data ID
PubChem	20466077

M. W.

222.32328

CAS

28122-52-3

Similarity

N/A

ID: 107486

oct-3-yne

$$$$ Data

M. F.

C8H14

Suppliers	Catalog Number
MP Biomedicals	05203937
Alfa Aesar	A12845

Database	Data ID
PubChem	84849

M. W.

110.19676

CAS

15232-76-5

Similarity

N/A

ID: 107487

octadec-9-enoic acid; urea

$$$$ Data

M. F.

C19H38N2O3

Suppliers	Catalog Number
MP Biomedicals	05203939

Database	Data ID
PubChem	25113515

M. W.

342.51662

CAS

Similarity

N/A

ID: 107488

N,N-dibenzylaniline

$$$$ Data

M. F.

C20H19N

Suppliers	Catalog Number
MP Biomedicals	05203947
Alfa Aesar	H32091
Bide Pharmatech	BD141965

Database	Data ID
PubChem	66681

M. W.

273.37156

CAS

91-73-6

Similarity

N/A

ID: 107489

2,3-dibromobutanoic acid

$$$$ Data

M. F.

C4H6Br2O2

Suppliers	Catalog Number
MP Biomedicals	05203953
Alfa Aesar	L04841

Database	Data ID
PubChem	95386

M. W.

245.89724

CAS

600-30-6

Similarity

N/A

ID: 107490

1,4-diphenylbut-2-ene-1,4-dione

$$$$ Data

M. F.

C16H12O2

Suppliers	Catalog Number
Sigma Aldrich	D33209 33560
MP Biomedicals	05203962
Alfa Aesar	L12643

Database	Data ID
PubChem	735960

M. W.

236.26528

CAS

959-28-4

Similarity

N/A

ID: 107491

[(tellanylidenearsanyl)tellanyl]arsanetellone

$$$$ Data

M. F.

As2H4Te3

Suppliers	Catalog Number
MP Biomedicals	05203964

Database	Data ID
PubChem	15770922

M. W.

536.67496

CAS

12044-54-1

Similarity

N/A

ID: 107492

2-amino-5-carbamimidamidopentanoic acid

$$$$ Data

M. F.

C6H14N4O2

Suppliers	Catalog Number
Sigma Aldrich	11020
MP Biomedicals	05203966
Alfa Aesar	A17520

Database	Data ID
PubChem	232

M. W.

174.20096

CAS

7200-25-1

Similarity

N/A

ID: 107493

1-hydroxy-1-phenylpropan-2-aminium chloride

$$$$ Data

M. F.

C9H14ClNO

Suppliers	Catalog Number
MP Biomedicals	05203971

Database	Data ID
PubChem	43833471

M. W.

187.66656

CAS

7587-43-1

Similarity

N/A

ID: 107494

strontium(2+) ion dioxotungstenbis(olate)

$$$$ Data

M. F.

O4SrW

Suppliers	Catalog Number
Sigma Aldrich	709220
MP Biomedicals	05203975
Alfa Aesar	41899

Database	Data ID
PubChem	6101760

M. W.

335.4576

CAS

13541-05-3

Similarity

N/A

ID: 107495

2-(pentan-2-yl)phenol

$$$$ Data

M. F.

C11H16O

Suppliers	Catalog Number
MP Biomedicals	05203978

Database	Data ID
PubChem	99016

M. W.

164.24414

CAS

87-26-3

Similarity

N/A

ID: 107496

phenyldipropylphosphane

$$$$ Data

M. F.

C12H19P

Suppliers	Catalog Number
MP Biomedicals	05203980

Database	Data ID
PubChem	292611

M. W.

194.253021

CAS

7650-83-1

Similarity

N/A

ID: 107497

1-(pentane-1-sulfonyl)pentane

$$$$ Data

M. F.

C10H22O2S

Suppliers	Catalog Number
MP Biomedicals	05203982

Database	Data ID
PubChem	77934

M. W.

206.34548

CAS

Similarity

N/A

ID: 107498

disodium 5-amino-6-[2-(4-nitrophenyl)diazen-1-yl]-4-oxo-3-(2-phenylhydrazin-1-yl...

$$$$ Data

M. F.

C22H14N6Na2O9S2

Suppliers	Catalog Number
MP Biomedicals	05211496 05203985 05206469

Database	Data ID
PubChem	5359556

M. W.

616.4909

CAS

8005-03-6

Similarity

N/A

ID: 107499

bis((1R,18S,20R,21R)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22...

$$$$ Data

M. F.

C42H46N4O8S

Suppliers	Catalog Number
MP Biomedicals	05203986

Database	Data ID
PubChem	6065

M. W.

766.90164

CAS

60-41-3

Similarity

N/A

ID: 107500

tris(3-chlorophenyl)phosphane

$$$$ Data

M. F.

C18H12Cl3P

Suppliers	Catalog Number
MP Biomedicals	05203987
Alfa Aesar	A11203

Database	Data ID
PubChem	121600

M. W.

365.620641

CAS

29949-85-7

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