Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

H6N2O

Suppliers	Catalog Number
Sigma Aldrich	492787

Database	Data ID
PubChem	16213581

M. W.

52.0472578

CAS

145571-73-9

Similarity

N/A

ID: 148802

dititanium(3+) ion trisulfate

$$$$ Data

M. F.

O12S3Ti2

Suppliers	Catalog Number
Sigma Aldrich	495182 72338
Alfa Aesar	39664

Database	Data ID
PubChem	165866

M. W.

383.9218

CAS

19495-80-8

Similarity

N/A

ID: 148803

(4-chlorophenyl)(iodo)zinc

$$$$ Data

M. F.

C6H4ClIZn

Suppliers	Catalog Number
Sigma Aldrich	497835
Alfa Aesar	H58740

Database	Data ID
PubChem	4172048

M. W.

303.83343

CAS

151073-70-0

Similarity

N/A

ID: 148804

bromo(6-methylpyridin-2-yl)zinc

$$$$ Data

M. F.

C6H6BrNZn

Suppliers	Catalog Number
Sigma Aldrich	499013
Alfa Aesar	H58354

Database	Data ID
PubChem	16132943

M. W.

237.40254

CAS

308795-98-4

Similarity

N/A

ID: 148805

(3R)-N-[(1S)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride

$$$$ Data

M. F.

C15H24Cl2N2

Suppliers	Catalog Number
Sigma Aldrich	510343

Database	Data ID
PubChem	16213716

M. W.

303.27046

CAS

120570-09-4

Similarity

N/A

ID: 148806

5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]scandio}oxy)-2,2,6,6-tetram...

$$$$ Data

M. F.

C33H57O6Sc

Suppliers	Catalog Number
Sigma Aldrich	517607

Database	Data ID
PubChem	71311364

M. W.

594.75799

CAS

307532-33-8

Similarity

N/A

ID: 148807

2-(4-methylphenyl)-1,2-dihydrophthalazin-1-one

$$$$ Data

M. F.

C15H12N2O

Suppliers	Catalog Number
Sigma Aldrich	528080

Database	Data ID
PubChem	16213849

M. W.

236.26858

CAS

51334-85-1

Similarity

N/A

ID: 148808

4-benzoyl-6-tert-butylbenzene-1,3-diol

$$$$ Data

M. F.

C17H18O3

Suppliers	Catalog Number
Sigma Aldrich	553050

Database	Data ID
PubChem	2733750

M. W.

270.32302

CAS

4211-67-0

Similarity

N/A

ID: 148809

5-oxohexanoic acid

$$$$ Data

M. F.

C6H10O3

Suppliers	Catalog Number
Sigma Aldrich	A13204
Alfa Aesar	L03978

Database	Data ID
PubChem	18407

M. W.

130.1418

CAS

3128-06-1

Similarity

N/A

ID: 148810

1,10-dibromodecane

$$$$ Data

M. F.

C10H20Br2

Suppliers	Catalog Number
Sigma Aldrich	D39800 34110
Alfa Aesar	A12357

Database	Data ID
PubChem	221483

M. W.

300.0738

CAS

4101-68-2

Similarity

N/A

ID: 148811

1-methyl-9H-fluorene

$$$$ Data

M. F.

C14H12

Suppliers	Catalog Number
Sigma Aldrich	M46594
Alfa Aesar	B25241

Database	Data ID
PubChem	15604

M. W.

180.24508

CAS

1730-37-6

Similarity

N/A

ID: 148812

(3R,5S,7s)-adamantane-1-carboxylic acid

$$$$ Data

M. F.

C11H16O2

Suppliers	Catalog Number
Sigma Aldrich	106399 01823

Database	Data ID
PubChem	13235

M. W.

180.24354

CAS

828-51-3

Similarity

N/A

ID: 148813

magnesium(2+) ion ammonium hydrate phosphate

$$$$ Data

M. F.

H6MgNO5P

Suppliers	Catalog Number
Sigma Aldrich	529354

Database	Data ID
PubChem	16216920

M. W.

155.330101

CAS

Similarity

N/A

ID: 148814

1-benzyl-4-isocyanatobenzene

$$$$ Data

M. F.

C14H11NO

Suppliers	Catalog Number
Sigma Aldrich	530832

Database	Data ID
PubChem	3014044

M. W.

209.24324

CAS

1823-37-6

Similarity

N/A

ID: 148815

(3'aS,6'aR)-4'-hydroxy-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]...

$$$$ Data

M. F.

C10H14O5

Suppliers	Catalog Number
Sigma Aldrich	536245
TRC	T795070

Database	Data ID
PubChem	13939830

M. W.

214.21516

CAS

186803-48-5

Similarity

N/A

ID: 148816

4-fluoro-2-(1H-pyrazol-3-yl)phenol

$$$$ Data

M. F.

C9H7FN2O

Suppliers	Catalog Number
Sigma Aldrich	543853

Database	Data ID
PubChem	6262343

M. W.

178.1630832

CAS

288401-64-9

Similarity

N/A

ID: 148817

3-(chloromethyl)-1-methylpiperidine hydrochloride

$$$$ Data

M. F.

C7H15Cl2N

Suppliers	Catalog Number
Sigma Aldrich	C53809
Enamine	EN300-69509

Database	Data ID
PubChem	106690

M. W.

184.1067

CAS

66496-82-0

Similarity

N/A

ID: 148818

naphthalene-1-carbonitrile

$$$$ Data More

M. F.

C11H7N

Suppliers	Catalog Number
Sigma Aldrich	C92804
Alfa Aesar	L14498
Enamine	EN300-64899

Database	Data ID
PubChem	6846

M. W.

153.17998

CAS

86-53-3

Similarity

N/A

ID: 148819

ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate

$$$$ Data

M. F.

C8H15NO4

Suppliers	Catalog Number
Sigma Aldrich	444049
Bide Pharmatech	BD105588

Database	Data ID
PubChem	80502

M. W.

189.209

CAS

6290-05-7

Similarity

N/A

ID: 148820

3-(benzyloxy)-3-oxopropanoic acid

$$$$ Data

M. F.

C10H10O4

Suppliers	Catalog Number
Sigma Aldrich	460656

Database	Data ID
PubChem	181659

M. W.

194.184

CAS

40204-26-0

Similarity

N/A

ID: 148821

(3,4-dihydronaphthalen-1-yloxy)trimethylsilane

$$$$ Data

M. F.

C13H18OSi

Suppliers	Catalog Number
Sigma Aldrich	540390

Database	Data ID
PubChem	4245325

M. W.

218.36692

CAS

38858-72-9

Similarity

N/A

ID: 148822

dimethyl chlorophosphonate

$$$$ Data

M. F.

C2H6ClO3P

Suppliers	Catalog Number
Sigma Aldrich	437891

Database	Data ID
PubChem	101863

M. W.

144.494001

CAS

813-77-4

Similarity

N/A

ID: 148823

hept-6-ynoic acid

$$$$ Data

M. F.

C7H10O2

Suppliers	Catalog Number
Sigma Aldrich	442879 51955
Enamine	EN300-125161
Bide Pharmatech	BD40785

Database	Data ID
PubChem	4377950

M. W.

126.1531

CAS

30964-00-2

Similarity

N/A

ID: 148824

(1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

$$$$ Data

M. F.

C8H10O2

Suppliers	Catalog Number
Sigma Aldrich	446440

Database	Data ID
PubChem	10855523

M. W.

138.1638

CAS

120-74-1

Similarity

N/A

ID: 148825

3-aminopropan-1-ol; ethane-1,2-diol

$$$$ Data

M. F.

C5H15NO3

Suppliers	Catalog Number
Sigma Aldrich	452572 14535

Database	Data ID
PubChem	16211282

M. W.

137.1775

CAS

34901-14-9

Similarity

N/A

ID: 148826

1-chloro-3,3,4,4,5,5-hexafluoro-2-methoxycyclopent-1-ene

$$$$ Data

M. F.

C6H3ClF6O

Suppliers	Catalog Number
Sigma Aldrich	458104

Database	Data ID
PubChem	4248015

M. W.

240.5308392

CAS

336-34-5

Similarity

N/A

ID: 148827

naphthalene-1-carboxylic acid

$$$$ Data More

M. F.

C11H8O2

Suppliers	Catalog Number
Sigma Aldrich	N1909 70390 70389
Alfa Aesar	A10273
Bide Pharmatech	BD22902

Database	Data ID
PubChem	6847

M. W.

172.18002

CAS

86-55-5

Similarity

N/A

ID: 148828

2-hydroxy-3-{2-hydroxy-3-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]propoxy}propyl pr...

$$$$ Data

M. F.

C15H24O9

Suppliers	Catalog Number
Sigma Aldrich	475807

Database	Data ID
PubChem	4616639

M. W.

348.34566

CAS

60453-84-1

Similarity

N/A

ID: 148829

methyl N-carbonylcarbamate

$$$$ Data

M. F.

C3H3NO3

Suppliers	Catalog Number
Sigma Aldrich	478407

Database	Data ID
PubChem	4156749

M. W.

101.06082

CAS

5843-42-5

Similarity

N/A

ID: 148830

5-(dimethoxymethyl)-1,2,3-trimethoxybenzene

$$$$ Data

M. F.

C12H18O5

Suppliers	Catalog Number
Sigma Aldrich	479888

Database	Data ID
PubChem	4193578

M. W.

242.26832

CAS

59276-37-8

Similarity

N/A

ID: 148831

disilver(1+) ion sulfite

$$$$ Data

M. F.

Ag2O3S

Suppliers	Catalog Number
Sigma Aldrich	481149
Alfa Aesar	B23358

Database	Data ID
PubChem	3084149

M. W.

295.7996

CAS

13465-98-0

Similarity

N/A

ID: 148832

iron(3+) ion bis(cyclopenta-2,4-dien-1-ide) tetrafluoroboranuide

$$$$ Data

M. F.

C10H10BF4Fe

Suppliers	Catalog Number
Sigma Aldrich	482358

Database	Data ID
PubChem	71311365

M. W.

272.8360128

CAS

1282-37-7

Similarity

N/A

ID: 148833

bis(3-tert-butylcyclopenta-2,4-dien-1-ide); dichlorotitaniumbis(ylium)

$$$$

M. F.

C18H26Cl2Ti

Suppliers	Catalog Number
Sigma Aldrich	483621

Database

Data ID

M. W.

361.17204

CAS

79269-71-9

Similarity

N/A

ID: 148834

1,3-bis(¹³C)methylbenzene

$$$$ Data

M. F.

C8H10

Suppliers	Catalog Number
Sigma Aldrich	487236

Database	Data ID
PubChem	16213348

M. W.

108.15030968

CAS

117713-57-2

Similarity

N/A

ID: 148835

bromo(5-chloropentyl)zinc

$$$$ Data

M. F.

C5H10BrClZn

Suppliers	Catalog Number
Sigma Aldrich	497819

Database	Data ID
PubChem	4381932

M. W.

250.8699

CAS

312624-21-8

Similarity

N/A

ID: 148836

bromo(4-methylpyridin-2-yl)zinc

$$$$ Data

M. F.

C6H6BrNZn

Suppliers	Catalog Number
Sigma Aldrich	498998

Database	Data ID
PubChem	6418566

M. W.

237.40254

CAS

308795-93-9

Similarity

N/A

ID: 148837

$$$$ Data

M. F.

C2HCl3NO

Suppliers	Catalog Number
Sigma Aldrich	510327 494798

Database	Data ID
PubChem	61144

M. W.

161.39444

CAS

Similarity

N/A

ID: 148838

2-aminoethyl 2-methylprop-2-enoate hydrochloride

$$$$ Data

M. F.

C6H12ClNO2

Suppliers	Catalog Number
Sigma Aldrich	516155
A&J Pharmtech	AJA-O7349

Database	Data ID
PubChem	75495

M. W.

165.61798

CAS

2420-94-2

Similarity

N/A

ID: 148839

4-({[(4-oxopent-2-en-2-yl)oxy]cadmio}oxy)pent-3-en-2-one

$$$$ Data

M. F.

C10H14CdO4

Suppliers	Catalog Number
Sigma Aldrich	517585

Database	Data ID
PubChem	53393513

M. W.

310.62676

CAS

14689-45-3

Similarity

N/A

ID: 148840

dichloro(methyl)silane

$$$$ Data

M. F.

CH4Cl2Si

Suppliers	Catalog Number
Sigma Aldrich	440248
Alfa Aesar	14079

Database	Data ID
PubChem	6327386

M. W.

115.03396

CAS

75-54-7

Similarity

N/A

ID: 148841

benzyl (2R)-2-hydroxy-3-phenylpropanoate

$$$$ Data

M. F.

C16H16O3

Suppliers	Catalog Number
Sigma Aldrich	461784

Database	Data ID
PubChem	9992574

M. W.

256.29644

CAS

7622-22-2

Similarity

N/A

ID: 148842

2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid

$$$$ Data

M. F.

C14H13ClN2O4S

Suppliers	Catalog Number
Sigma Aldrich	479853

Database	Data ID
PubChem	688341

M. W.

340.78202

CAS

2114-68-3

Similarity

N/A

ID: 148843

2-(2-bromophenyl)acetyl chloride

$$$$ Data

M. F.

C8H6BrClO

Suppliers	Catalog Number
Sigma Aldrich	482323

Database	Data ID
PubChem	4138386

M. W.

233.48964

CAS

55116-09-1

Similarity

N/A

ID: 148844

4-bromo-1-isocyanato-2-(trifluoromethyl)benzene

$$$$ Data

M. F.

C8H3BrF3NO

Suppliers	Catalog Number
Sigma Aldrich	484946

Database	Data ID
PubChem	3480062

M. W.

266.0147296

CAS

186589-12-8

Similarity

N/A

ID: 148845

propane-1,2-di(²H)ol

$$$$ Data

M. F.

C3H8O2

Suppliers	Catalog Number
Sigma Aldrich	487201

Database	Data ID
PubChem	12203549

M. W.

76.09442

CAS

58161-11-8

Similarity

N/A

ID: 148846

(1,1,1,4,4,4-²H₆)butane

$$$$ Data

M. F.

C4H10

Suppliers	Catalog Number
Sigma Aldrich	488305

Database	Data ID
PubChem	16213390

M. W.

58.1222

CAS

13183-67-0

Similarity

N/A

ID: 148847

λ²-lead(2+) ion bis(tetrafluoroboranuide)

$$$$ Data

M. F.

B2F8Pb

Suppliers	Catalog Number
Sigma Aldrich	401579 15359
Alfa Aesar	41956

Database	Data ID
PubChem	12598180

M. W.

380.8092256

CAS

13814-96-5

Similarity

N/A

ID: 148848

2-(chloromethyl)oxirane; dimethylamine; ethane-1,2-diamine

$$$$ Data

M. F.

C7H20ClN3O

Suppliers	Catalog Number
Sigma Aldrich	409138

Database	Data ID
PubChem	115172

M. W.

197.7062

CAS

42751-79-1

Similarity

N/A

ID: 148849

6-[(2-methylprop-2-enoyl)oxy]hexyl 2-methylprop-2-enoate

$$$$ Data

M. F.

C14H22O4

Suppliers	Catalog Number
Sigma Aldrich	411736 52812

Database	Data ID
PubChem	81080

M. W.

254.32208

CAS

6606-59-3

Similarity

N/A

ID: 148850

N-(2,3-dihydro-1H-inden-2-ylidene)hydroxylamine

$$$$ Data

M. F.

C9H9NO

Suppliers	Catalog Number
Sigma Aldrich	415472

Database	Data ID
PubChem	76875

M. W.

147.17386

CAS

3349-63-1

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