Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C7H6N4O5

Suppliers	Catalog Number
MP Biomedicals	05202740
Enamine	EN300-03821

Database	Data ID
PubChem	3329932

M. W.

226.14634

CAS

2900-63-2

Similarity

N/A

ID: 107152

methyl diethylphosphinite

$$$$ Data

M. F.

C5H13OP

Suppliers	Catalog Number
MP Biomedicals	05202742

Database	Data ID
PubChem	14619649

M. W.

120.129881

CAS

Similarity

N/A

ID: 107153

tris(3-methylphenyl)arsane

$$$$ Data

M. F.

C21H21As

Suppliers	Catalog Number
MP Biomedicals	05202745

Database	Data ID
PubChem	13081287

M. W.

348.31304

CAS

Similarity

N/A

ID: 107154

tris(4-methylphenyl)arsane

$$$$ Data

M. F.

C21H21As

Suppliers	Catalog Number
MP Biomedicals	05202746

Database	Data ID
PubChem	76172

M. W.

348.31304

CAS

2896-10-8

Similarity

N/A

ID: 107155

2,3-diethyl-5-methylpyrazine

$$$$ Data More

M. F.

C9H14N2

Suppliers	Catalog Number
Sigma Aldrich	293814 W333603
MP Biomedicals	05202748
Alfa Aesar	A15686

Database	Data ID
PubChem	28905

M. W.

150.22086

CAS

18138-04-0

Similarity

N/A

ID: 107156

5-hydroxyoctan-4-one

$$$$ Data

M. F.

C8H16O2

Suppliers	Catalog Number
MP Biomedicals	05202753

Database	Data ID
PubChem	219794

M. W.

144.21144

CAS

496-77-5

Similarity

N/A

ID: 107157

(methylsulfanyl)methane

$$$$ Data

M. F.

C2H6S

Suppliers	Catalog Number
Sigma Aldrich	W274615 M81632 W274623 (more...)
MP Biomedicals	05202758
Alfa Aesar	22949

Database	Data ID
Wikipedia	Dimethyl_sulfide
PubChem	1068

M. W.

62.13404

CAS

75-18-3

Similarity

N/A

ID: 107158

3-methyl-2,5-dihydro-1$l^{6}-thiophene-1,1-dione

$$$$ Data

M. F.

C5H8O2S

Suppliers	Catalog Number
MP Biomedicals	05202770
Alfa Aesar	B22386

Database	Data ID
PubChem	70941

M. W.

132.18082

CAS

1193-10-8

Similarity

N/A

ID: 107159

1-aminopropan-2-ol; octadec-9-enoic acid

$$$$ Data

M. F.

C21H43NO3

Suppliers	Catalog Number
MP Biomedicals	05202771

Database	Data ID
PubChem	19742556

M. W.

357.57102

CAS

25525-60-4

Similarity

N/A

ID: 107160

cadmium(2+) ion bis(2-hydroxypropanoate)

$$$$ Data

M. F.

C6H10CdO6

Suppliers	Catalog Number
MP Biomedicals	05202772

Database	Data ID
PubChem	159769

M. W.

290.551

CAS

16039-55-7

Similarity

N/A

ID: 107161

cadmium(2+) ion bis(nitrooxidane)

$$$$ Data

M. F.

CdN2O6

Suppliers	Catalog Number
MP Biomedicals	05202773

Database	Data ID
Wikipedia	Cadmium_nitrate
PubChem	25154

M. W.

236.4208

CAS

10325-94-7

Similarity

N/A

ID: 107162

N,N,3-trimethylaniline

$$$$ Data More

M. F.

C9H13N

Suppliers	Catalog Number
Sigma Aldrich	180777
MP Biomedicals	05202778
Alfa Aesar	A13326

Database	Data ID
PubChem	8488

M. W.

135.20622

CAS

121-72-2

Similarity

N/A

ID: 107163

butyl propanoate

$$$$ Data More

M. F.

C7H14O2

Suppliers	Catalog Number
Sigma Aldrich	W221104 307378
MP Biomedicals	05202786
Alfa Aesar	B20125

Database	Data ID
PubChem	11529

M. W.

130.18486

CAS

590-01-2

Similarity

N/A

ID: 107164

butyl pyridine-3-carboxylate

$$$$ Data

M. F.

C10H13NO2

Suppliers	Catalog Number
MP Biomedicals	05202789
Bide Pharmatech	BD234036

Database	Data ID
PubChem	81353

M. W.

179.21572

CAS

6938-06-3

Similarity

N/A

ID: 107165

tricadmium(2+) ion diphosphate

$$$$ Data

M. F.

Cd3O8P2

Suppliers	Catalog Number
MP Biomedicals	05202796
Alfa Aesar	40201

Database	Data ID
PubChem	26060

M. W.

527.175722

CAS

13847-17-1

Similarity

N/A

ID: 107166

4-(butan-2-yl)phenol

$$$$ Data

M. F.

C10H14O

Suppliers	Catalog Number
Sigma Aldrich	135283
MP Biomedicals	05202798
Enamine	EN300-20872

Database	Data ID
PubChem	7453

M. W.

150.21756

CAS

99-71-8

Similarity

N/A

ID: 107167

butyl octadeca-9,12-dienoate

$$$$ Data

M. F.

C22H40O2

Suppliers	Catalog Number
MP Biomedicals	05202810

Database	Data ID
PubChem	13084196

M. W.

336.5518

CAS

2634-45-9

Similarity

N/A

ID: 107168

ethanamine; trifluoroborane

$$$$ Data

M. F.

C2H7BF3N

Suppliers	Catalog Number
Sigma Aldrich	15730 292249
MP Biomedicals	05202814
Alfa Aesar	L14340

Database	Data ID
PubChem	6355

M. W.

112.8898896

CAS

75-23-0

Similarity

N/A

ID: 107169

chromiumylidynephosphane

$$$$ Data

M. F.

CrH2P

Suppliers	Catalog Number
MP Biomedicals	05202818

Database	Data ID
PubChem	117777

M. W.

84.985741

CAS

26342-61-0

Similarity

N/A

ID: 107170

2-chloro-5-methylphenol

$$$$ Data More

M. F.

C7H7ClO

Suppliers	Catalog Number
Sigma Aldrich	159557
MP Biomedicals	05202829
Alfa Aesar	L00816

Database	Data ID
PubChem	12008

M. W.

142.58288

CAS

615-74-7

Similarity

N/A

ID: 107171

ethyl pentanoate

$$$$ Data More

M. F.

C7H14O2

Suppliers	Catalog Number
Sigma Aldrich	290866 W246204 30784
MP Biomedicals	05202835
Alfa Aesar	A14854

Database	Data ID
Wikipedia	Ethyl_pentanoate
PubChem	10882

M. W.

130.18486

CAS

539-82-2

Similarity

N/A

ID: 107172

digadolinium(3+) ion trioxidandiide

$$$$ Data

M. F.

Gd2O3

Suppliers	Catalog Number
MP Biomedicals	05202836
Alfa Aesar	11289 36355 11291 (more...)

Database	Data ID
Wikipedia	Gadolinium(III)_oxide
PubChem	159427

M. W.

362.4982

CAS

12064-62-9

Similarity

N/A

ID: 107173

oxo[(oxogallanyl)oxy]gallane

$$$$ Data

M. F.

Ga2H2O3

Suppliers	Catalog Number
Sigma Aldrich	203335 342971 215066 (more...)
MP Biomedicals	05202838

Database	Data ID
Wikipedia	Gallium(III)_oxide
PubChem	5139834

M. W.

189.46008

CAS

12024-21-4

Similarity

N/A

ID: 107174

digallium(3+) ion triselandiide

$$$$ Data

M. F.

Ga2Se3

Suppliers	Catalog Number
MP Biomedicals	05202839

Database	Data ID
PubChem	165985

M. W.

376.326

CAS

12024-24-7

Similarity

N/A

ID: 107175

4-ethyl-4-methylpiperidine-2,6-dione

$$$$ Data

M. F.

C8H13NO2

Suppliers	Catalog Number
Selleck Chemicals	S4197
Sigma Aldrich	M9251 111899
MP Biomedicals	05202840

Database	Data ID
Wikipedia	Bemegride
PubChem	2310

M. W.

155.19432

CAS

64-65-3

Similarity

N/A

ID: 107176

ethyl[2-(methylamino)ethyl]amine

$$$$ Data

M. F.

C5H14N2

Suppliers	Catalog Number
MP Biomedicals	05202841

Database	Data ID
PubChem	67104

M. W.

102.17806

CAS

22509-07-5

Similarity

N/A

ID: 107177

5-ethyl-3-methylheptane-2,4-diol

$$$$ Data

M. F.

C10H22O2

Suppliers	Catalog Number
MP Biomedicals	05202842

Database	Data ID
PubChem	247485

M. W.

174.28048

CAS

7748-39-2

Similarity

N/A

ID: 107178

ethyl 5-methyl-1H-indole-2-carboxylate

$$$$ Data More

M. F.

C12H13NO2

Suppliers	Catalog Number
Sigma Aldrich	663190
MP Biomedicals	05202843
Alfa Aesar	L17146

Database	Data ID
PubChem	232919

M. W.

203.23712

CAS

16382-15-3

Similarity

N/A

ID: 107179

ethyl 2-nitrobenzoate

$$$$ Data

M. F.

C9H9NO4

Suppliers	Catalog Number
MP Biomedicals	05202844
Alfa Aesar	A19994

Database	Data ID
PubChem	69123

M. W.

195.17206

CAS

610-34-4

Similarity

N/A

ID: 107180

(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one

$$$$ Data

M. F.

C6H10O6

Suppliers	Catalog Number
MP Biomedicals	05202847
Bide Pharmatech	BD105574

Database	Data ID
PubChem	97165

M. W.

178.14

CAS

2782-07-2

Similarity

N/A

ID: 107181

iridium

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	266841 336793 449229 (more...)
MP Biomedicals	05202849
Alfa Aesar	41305 35751 12070 (more...)

Database	Data ID
PubChem	23924

M. W.

192.217

CAS

7439-88-5

Similarity

N/A

ID: 107182

1,1,2-trichloro-1,2,2-trifluoroethane

$$$$ Data

M. F.

C2Cl3F3

Suppliers	Catalog Number
Sigma Aldrich	240508 172820 270369 (more...)
MP Biomedicals	05202854

Database	Data ID
Wikipedia	1,1,2-Trichloro-1,2,2-trifluoroethane
PubChem	6428

M. W.

187.3756096

CAS

76-13-1

Similarity

N/A

ID: 107183

undecanedinitrile

$$$$ Data

M. F.

C11H18N2

Suppliers	Catalog Number
MP Biomedicals	05202856

Database	Data ID
PubChem	247906

M. W.

178.27402

CAS

71172-36-6

Similarity

N/A

ID: 107184

5-(2-butylphenyl)nonan-5-aminium chloride

$$$$ Data

M. F.

C19H34ClN

Suppliers	Catalog Number
MP Biomedicals	05202857

Database	Data ID
PubChem	21584908

M. W.

311.93296

CAS

Similarity

N/A

ID: 107185

2-methylhexanedinitrile

$$$$ Data

M. F.

C7H10N2

Suppliers	Catalog Number
MP Biomedicals	05202858

Database	Data ID
PubChem	288039

M. W.

122.1677

CAS

16525-39-6

Similarity

N/A

ID: 107186

bis($l^{1}-thallanylium) sulfite

$$$$ Data

M. F.

O3STl2

Suppliers	Catalog Number
MP Biomedicals	05202868

Database	Data ID
PubChem	25022207

M. W.

488.8298

CAS

13453-46-5

Similarity

N/A

ID: 107187

ethane-1,2-diamine dihydroiodide

$$$$ Data

M. F.

C2H10I2N2

Suppliers	Catalog Number
MP Biomedicals	05202871

Database	Data ID
Wikipedia	Ethylenediamine_dihydroiodide
PubChem	21921

M. W.

315.92314

CAS

5700-49-2

Similarity

N/A

ID: 107188

1$l^{5},2$l^{5},3$l^{5},4$l^{4},6$l^{4},7$l^{4},9$l^{4},10$l^{5}-dodecacyclo[4.4...

$$$$ Data

M. F.

B10

Suppliers	Catalog Number
MP Biomedicals	05202873

Database	Data ID
PubChem	0

M. W.

108.11

CAS

17702-41-9

Similarity

N/A

ID: 107189

1-hexyl-4-[1-(4-hexylphenyl)-1-oxo-1$l^{5},2-diazen-2-yl]benzene

$$$$ Data

M. F.

C24H34N2O

Suppliers	Catalog Number
MP Biomedicals	05202875

Database	Data ID
PubChem	142173

M. W.

366.53956

CAS

37592-68-4

Similarity

N/A

ID: 107190

dec-2-enoic acid

$$$$ Data

M. F.

C10H18O2

Suppliers	Catalog Number
MP Biomedicals	05202877

Database	Data ID
PubChem	5282724

M. W.

170.24872

CAS

3913-85-7

Similarity

N/A

ID: 107191

manganese(4+) ion (phosphonatooxy)phosphonate

$$$$ Data

M. F.

MnO7P2

Suppliers	Catalog Number
MP Biomedicals	05202883

Database	Data ID
PubChem	171295

M. W.

228.881371

CAS

53731-35-4

Similarity

N/A

ID: 107192

oxo[(oxomanganio)oxy]manganese

$$$$ Data

M. F.

Mn2O3

Suppliers	Catalog Number
Sigma Aldrich	377457 463701
MP Biomedicals	05202884

Database	Data ID
PubChem	14824

M. W.

157.874298

CAS

1317-34-6

Similarity

N/A

ID: 107193

$$$$ Data

M. F.

MnSi2

Suppliers	Catalog Number
MP Biomedicals	05202885

Database	Data ID
PubChem	6336881

M. W.

111.109049

CAS

12032-86-9

Similarity

N/A

ID: 107194

manganese(2+) ion oxostannanebis(olate)

$$$$ Data

M. F.

MnO3Sn

Suppliers	Catalog Number
MP Biomedicals	05202886

Database	Data ID
PubChem	25021875

M. W.

221.637249

CAS

12209-35-7

Similarity

N/A

ID: 107195

manganese(2+) ion dioctadecanoate

$$$$ Data

M. F.

C36H70MnO4

Suppliers	Catalog Number
MP Biomedicals	05202887

Database	Data ID
PubChem	160684

M. W.

621.876649

CAS

3353-05-7

Similarity

N/A

ID: 107196

oxalic acid copper

$$$$ Data

M. F.

C2H2CuO4

Suppliers	Catalog Number
MP Biomedicals	05202890

Database	Data ID
PubChem	24189220

M. W.

153.58088

CAS

23087-58-3

Similarity

N/A

ID: 107197

N-(2,4-diaminophenyl)acetamide

$$$$ Data

M. F.

C8H11N3O

Suppliers	Catalog Number
MP Biomedicals	05202891

Database	Data ID
PubChem	80760

M. W.

165.19244

CAS

6373-15-5

Similarity

N/A

ID: 107198

(2S,4S,5R)-oxane-2,4,5-triol

$$$$ Data

M. F.

C5H10O4

Suppliers	Catalog Number
MP Biomedicals	05202895
Bide Pharmatech	BD8059

Database	Data ID
PubChem	441475

M. W.

134.1305

CAS

533-67-5

Similarity

N/A

ID: 107199

4-(4-aminonaphthalen-1-yl)naphthalen-1-amine

$$$$ Data

M. F.

C20H16N2

Suppliers	Catalog Number
MP Biomedicals	05202898

Database	Data ID
PubChem	68078

M. W.

284.35444

CAS

481-91-4

Similarity

N/A

ID: 107200

[(dioxoniobio)oxy]dioxoniobium

$$$$ Data

M. F.

Nb2O5

Suppliers	Catalog Number
Sigma Aldrich	203920 383031 208515
MP Biomedicals	05202902
Alfa Aesar	11365 11366 10822 (more...)

Database	Data ID
Wikipedia	Niobium_pentoxide
PubChem	123105

M. W.

265.80976

CAS

1313-96-8

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