Chembase list of 866358 unique molecular structures

dipotassium tetrahydrate oxoboranyl [(oxoboranyl boronato)oxy]boronate

$$$$ Data

M. F.

B4H10K2O11

Suppliers	Catalog Number
Sigma Aldrich	289795 60542 11620 (more...)
Alfa Aesar	39435

Database	Data ID
PubChem	71310090

M. W.

307.5134

CAS

12045-78-2

Similarity

N/A

ID: 137952

dilithium(1+) ion hydrate oxoboranyl [(oxoboranyl boronato)oxy]boronate

$$$$ Data

M. F.

B4H4Li2O8

Suppliers	Catalog Number
Sigma Aldrich	365300 18-1360

Database	Data ID
PubChem	71310091

M. W.

189.15296

CAS

12007-61-3

Similarity

N/A

ID: 137953

1-sila-2,3,4,5-tetraboratetracyclo[2.1.0.0¹,³.0²

$$$$ Data

M. F.

B4Si

Suppliers	Catalog Number
Sigma Aldrich	399485

Database	Data ID
PubChem	71310092

M. W.

71.3295

CAS

12007-81-7

Similarity

N/A

ID: 137954

barium(2+) ion hydrate dioxoborinate

$$$$ Data

M. F.

B2BaH4O5

Suppliers	Catalog Number
Sigma Aldrich	433454

Database	Data ID
PubChem	23165673

M. W.

242.97776

CAS

26124-86-7

Similarity

N/A

ID: 137955

1,2-dibora-3-magnesacycloprop-1-ene

$$$$

M. F.

B2H2Mg

Suppliers	Catalog Number
Sigma Aldrich	553913
Alfa Aesar	88149

Database

Data ID

M. W.

47.94288

CAS

12007-25-9

Similarity

N/A

ID: 137956

$$$$ Data

M. F.

B2H2O3

Suppliers	Catalog Number
Sigma Aldrich	609986

Database	Data ID
PubChem	71310093

M. W.

77.635363

CAS

Similarity

N/A

ID: 137957

3-[(2-hydroxyethyl)amino]-5,5-dimethylcyclohex-2-en-1-one

$$$$ Data

M. F.

C10H17NO2

Suppliers	Catalog Number
Sigma Aldrich	373745

Database	Data ID
PubChem	333140

M. W.

183.24748

CAS

201989-32-4

Similarity

N/A

ID: 137958

oxocane

$$$$ Data

M. F.

C7H14O

Suppliers	Catalog Number
Sigma Aldrich	381764

Database	Data ID
PubChem	12677196

M. W.

114.18546

CAS

6572-98-1

Similarity

N/A

ID: 137959

3-amino-4-hydroxybenzene-1-sulfonic acid hydrate

$$$$ Data

M. F.

C6H9NO5S

Suppliers	Catalog Number
Sigma Aldrich	387770

Database	Data ID
PubChem	70700142

M. W.

207.20436

CAS

Similarity

N/A

ID: 137960

(4R)-4,5-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane

$$$$ Data

M. F.

C15H26O6

Suppliers	Catalog Number
Sigma Aldrich	390224

Database	Data ID
PubChem	71310094

M. W.

302.36334

CAS

3969-59-3

Similarity

N/A

ID: 137961

1,1,1,5,5,5-hexafluoropentane-2,2,4,4-tetrol

$$$$ Data

M. F.

C5H6F6O4

Suppliers	Catalog Number
Sigma Aldrich	405531

Database	Data ID
PubChem	144199

M. W.

244.0891592

CAS

428-75-1

Similarity

N/A

ID: 137962

N,N'-bis(2-hydroxyethyl)ethanediamide

$$$$ Data

M. F.

C6H12N2O4

Suppliers	Catalog Number
Sigma Aldrich	409154
Alfa Aesar	B20458

Database	Data ID
PubChem	74638

M. W.

176.17048

CAS

1871-89-2

Similarity

N/A

ID: 137963

1,2,3,4-tetrahydrotetraphen-1-one

$$$$ Data

M. F.

C18H14O

Suppliers	Catalog Number
Sigma Aldrich	188166

Database	Data ID
PubChem	618826

M. W.

246.30316

CAS

57652-74-1

Similarity

N/A

ID: 137964

1,4,5,8,9,10-hexahydroanthracene

$$$$ Data

M. F.

C14H16

Suppliers	Catalog Number
Sigma Aldrich	207748
A&J Pharmtech	AJA-O12085 AJA-O11741

Database	Data ID
PubChem	80011

M. W.

184.27684

CAS

5910-28-1

Similarity

N/A

ID: 137965

mercury(2+) ion tetrakis(cyanosulfanyl)cobaltdiuide

$$$$ Data

M. F.

C4CoHgN4S4

Suppliers	Catalog Number
Sigma Aldrich	233684

Database	Data ID
PubChem	2735076

M. W.

491.8528

CAS

27685-51-4

Similarity

N/A

ID: 137966

but-3-en-1-ol

$$$$ Data More

M. F.

C4H8O

Suppliers	Catalog Number
Sigma Aldrich	110361 496839 19170
Alfa Aesar	L00767
TRC	B689990

Database	Data ID
PubChem	69389

M. W.

72.10572

CAS

627-27-0

Similarity

N/A

ID: 137967

4-(hexadecane-1-sulfonyl)aniline

$$$$ Data

M. F.

C22H39NO2S

Suppliers	Catalog Number
Sigma Aldrich	143383

Database	Data ID
PubChem	80151

M. W.

381.61556

CAS

6052-20-6

Similarity

N/A

ID: 137968

2-(4-fluorophenyl)-1-methyl-1H-1,3-benzodiazole

$$$$ Data

M. F.

C14H11FN2

Suppliers	Catalog Number
Sigma Aldrich	243833

Database	Data ID
PubChem	614526

M. W.

226.2489432

CAS

724-59-4

Similarity

N/A

ID: 137969

1,3,5-trimethylbenzene tris(methanidylidyneoxidanium) chromium

$$$$ Data

M. F.

C12H12CrO3

Suppliers	Catalog Number
Sigma Aldrich	279854

Database	Data ID
PubChem	11107945

M. W.

256.21798

CAS

12129-67-8

Similarity

N/A

ID: 137970

2-[(1-aminonaphthalen-2-yl)disulfanyl]naphthalen-1-amine

$$$$ Data

M. F.

C20H16N2S2

Suppliers	Catalog Number
Sigma Aldrich	43775 310719

Database	Data ID
PubChem	317663

M. W.

348.48444

CAS

38262-57-6

Similarity

N/A

ID: 137971

methyl hexa-2,4-dienoate

$$$$ Data

M. F.

C7H10O2

Suppliers	Catalog Number
Sigma Aldrich	W371424

Database	Data ID
PubChem	5323650

M. W.

126.1531

CAS

689-89-4

Similarity

N/A

ID: 137972

[(1R,2S)-1,2-dibromo-2-phenylethyl]benzene

$$$$ Data

M. F.

C14H12Br2

Suppliers	Catalog Number
Sigma Aldrich	106550

Database	Data ID
PubChem	2753450

M. W.

340.05308

CAS

13440-24-9

Similarity

N/A

ID: 137973

3-chloro-2-(chloromethyl)-2-methylpropan-1-ol

$$$$ Data

M. F.

C5H10Cl2O

Suppliers	Catalog Number
Sigma Aldrich	207691

Database	Data ID
PubChem	79312

M. W.

157.0383

CAS

5355-54-4

Similarity

N/A

ID: 137974

phenyl 4-amino-2-hydroxybenzoate

$$$$ Data

M. F.

C13H11NO3

Suppliers	Catalog Number
Sigma Aldrich	211818

Database	Data ID
PubChem	8609

M. W.

229.23134

CAS

133-11-9

Similarity

N/A

ID: 137975

2,4-dibromo-6-phenylphenol

$$$$ Data

M. F.

C12H8Br2O

Suppliers	Catalog Number
Sigma Aldrich	233617

Database	Data ID
PubChem	262352

M. W.

327.99932

CAS

55815-20-8

Similarity

N/A

ID: 137976

N-(2,6-diethylphenyl)-1,1,1-trifluoromethanesulfonamide

$$$$ Data

M. F.

C11H14F3NO2S

Suppliers	Catalog Number
Sigma Aldrich	243817

Database	Data ID
PubChem	590743

M. W.

281.2945696

CAS

72846-43-6

Similarity

N/A

ID: 137977

O-(2-{2-[(²H)hydroxy]ethoxy}ethyl)(²H)

$$$$ Data

M. F.

C4H10O3

Suppliers	Catalog Number
Sigma Aldrich	460761

Database	Data ID
PubChem	16213024

M. W.

106.1204

CAS

18995-18-1

Similarity

N/A

ID: 137978

dipotassium dihydrate hydrogen arsorate

$$$$ Data

M. F.

AsH5K2O6

Suppliers	Catalog Number
Sigma Aldrich	473332

Database	Data ID
PubChem	16213153

M. W.

254.1543

CAS

308103-48-2

Similarity

N/A

ID: 137979

1,2-bis(²H₃)methylbenzene

$$$$ Data

M. F.

C8H10

Suppliers	Catalog Number
Sigma Aldrich	485144

Database	Data ID
PubChem	16213276

M. W.

106.165

CAS

25319-54-4

Similarity

N/A

ID: 137980

2-{[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxy}benzoic acid

$$$$ Data

M. F.

C18H14O8

Suppliers	Catalog Number
Sigma Aldrich	494054

Database	Data ID
PubChem	65042

M. W.

358.29896

CAS

578-19-8

Similarity

N/A

ID: 137981

dipotassium hexafluorogermanediuide

$$$$ Data

M. F.

F6GeK2

Suppliers	Catalog Number
Sigma Aldrich	529524

Database	Data ID
PubChem	71310095

M. W.

264.8270192

CAS

7783-73-5

Similarity

N/A

ID: 137982

2,6-dichloro-N-phenylaniline

$$$$ Data

M. F.

C12H9Cl2N

Suppliers	Catalog Number
Sigma Aldrich	536369
Bide Pharmatech	BD68178

Database	Data ID
PubChem	84867

M. W.

238.11256

CAS

15307-93-4

Similarity

N/A

ID: 137983

(2S)-2-amino-1,1-diphenylpropan-1-ol

$$$$ Data

M. F.

C15H17NO

Suppliers	Catalog Number
Sigma Aldrich	549479 07950
Bide Pharmatech	BD34946

Database	Data ID
PubChem	681926

M. W.

227.30158

CAS

78603-91-5

Similarity

N/A

ID: 137984

disodium hydrate {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4...

$$$$ Data

M. F.

C9H16N3Na2O15P3

Suppliers	Catalog Number
Sigma Aldrich	30320 852015

Database	Data ID
PubChem	16211931

M. W.

545.135263

CAS

652154-13-7

Similarity

N/A

ID: 137985

1-fluoro-2-isothiocyanato-4-(trifluoromethyl)benzene

$$$$ Data

M. F.

C8H3F4NS

Suppliers	Catalog Number
Sigma Aldrich	525383

Database	Data ID
PubChem	3407824

M. W.

221.1747328

CAS

302912-40-9

Similarity

N/A

ID: 137986

(butylsulfanyl)copper

$$$$ Data

M. F.

C4H9CuS

Suppliers	Catalog Number
Sigma Aldrich	390291

Database	Data ID
PubChem	10997237

M. W.

152.72526

CAS

4860-18-8

Similarity

N/A

ID: 137987

2,4-diethoxy-3-methylbenzaldehyde

$$$$ Data

M. F.

C12H16O3

Suppliers	Catalog Number
Sigma Aldrich	392804

Database	Data ID
PubChem	688197

M. W.

208.25364

CAS

162976-08-1

Similarity

N/A

ID: 137988

tetrapotassium phosphonatooxy phosphate

$$$$ Data

M. F.

K4O8P2

Suppliers	Catalog Number
Sigma Aldrich	424366

Database	Data ID
PubChem	9863034

M. W.

346.335922

CAS

15593-49-4

Similarity

N/A

ID: 137989

1,3,4,6-tetrakis(butoxymethyl)-octahydroimidazo[4,5-d]imidazolidine-2,5-dione

$$$$ Data

M. F.

C24H46N4O6

Suppliers	Catalog Number
Sigma Aldrich	441724

Database	Data ID
PubChem	85216

M. W.

486.64524

CAS

15968-37-3

Similarity

N/A

ID: 137990

(2S,3R)-2-benzoyl-3-phenyloxirane

$$$$ Data

M. F.

C15H12O2

Suppliers	Catalog Number
Sigma Aldrich	42995 442968

Database	Data ID
PubChem	728561

M. W.

224.25458

CAS

7570-86-7

Similarity

N/A

ID: 137991

dysprosium(3+) ion triperchlorate

$$$$ Data

M. F.

Cl3DyO12

Suppliers	Catalog Number
Sigma Aldrich	444103

Database	Data ID
PubChem	13767046

M. W.

460.8518

CAS

14017-53-9

Similarity

N/A

ID: 137992

5-(4-methyl-2-nitrophenyl)furan-2-carboxylic acid

$$$$ Data

M. F.

C12H9NO5

Suppliers	Catalog Number
Sigma Aldrich	447838

Database	Data ID
PubChem	688283

M. W.

247.20356

CAS

55377-91-8

Similarity

N/A

ID: 137993

$$$$ Data

M. F.

C7H7N2O3S

Suppliers	Catalog Number
Sigma Aldrich	534625 549347 482447

Database	Data ID
PubChem	80563

M. W.

199.20708

CAS

Similarity

N/A

ID: 137994

bis(3-methylcyclopenta-2,4-dien-1-ide); dichlorozirconiumbis(ylium)

$$$$ Data

M. F.

C12H14Cl2Zr

Suppliers	Catalog Number
Sigma Aldrich	481238

Database	Data ID
PubChem	71310096

M. W.

320.36956

CAS

12109-71-6

Similarity

N/A

ID: 137995

3',6'-dichloro-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

$$$$ Data

M. F.

C20H10Cl2O3

Suppliers	Catalog Number
Sigma Aldrich	485071

Database	Data ID
PubChem	99508

M. W.

369.1976

CAS

630-88-6

Similarity

N/A

ID: 137996

(1,1,1,3,3,3-²H₆)propane

$$$$ Data

M. F.

C3H8

Suppliers	Catalog Number
Sigma Aldrich	490598

Database	Data ID
PubChem	137751

M. W.

44.09562

CAS

2875-96-9

Similarity

N/A

ID: 137997

[(2R)-2-[(1-¹³C)acetyloxy]-3-carboxypropyl]trimethylazaniu...

$$$$ Data

M. F.

C9H18ClNO4

Suppliers	Catalog Number
Sigma Aldrich	491705

Database	Data ID
PubChem	16213522

M. W.

240.68917484

CAS

287389-45-1

Similarity

N/A

ID: 137998

4-chlorophenyl benzoate

$$$$ Data

M. F.

C13H9ClO2

Suppliers	Catalog Number
Sigma Aldrich	493961

Database	Data ID
PubChem	347761

M. W.

232.66236

CAS

2005-08-5

Similarity

N/A

ID: 137999

4-(ethenyloxy)butyl N-(4-{[4-({[4-(ethenyloxy)butoxy]carbonyl}amino)phenyl]methy...

$$$$ Data

M. F.

C27H34N2O6

Suppliers	Catalog Number
Sigma Aldrich	496529

Database	Data ID
PubChem	4357341

M. W.

482.56866

CAS

196109-16-7

Similarity

N/A

ID: 138000

tert-butyl[tris(dimethylamino)-λ⁵-phosphanylidene]amine

$$$$ Data

M. F.

C10H27N4P

Suppliers	Catalog Number
Sigma Aldrich	445363 79408

Database	Data ID
PubChem	4195269

M. W.

234.321941

CAS

81675-81-2

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