Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C3H5KO3

Suppliers	Catalog Number
MP Biomedicals	05217140

Database	Data ID
Wikipedia	Potassium_lactate
PubChem	23671663

M. W.

128.1683

CAS

85895-78-9

Similarity

N/A

ID: 110952

potassium 2-(naphthalen-1-yl)acetate

$$$$ Data

M. F.

C12H9KO2

Suppliers	Catalog Number
MP Biomedicals	05217141

Database	Data ID
PubChem	23700091

M. W.

224.29696

CAS

15165-79-4

Similarity

N/A

ID: 110953

$l^{2}-lead(2+) ion 1-(phosphonatooxy)propan-1-ol

$$$$ Data

M. F.

C3H7O5PPb

Suppliers	Catalog Number
MP Biomedicals	05217152

Database	Data ID
PubChem	44135693

M. W.

361.258441

CAS

Similarity

N/A

ID: 110954

propyl prop-2-enoate

$$$$ Data

M. F.

C6H10O2

Suppliers	Catalog Number
MP Biomedicals	05217164
Alfa Aesar	L09714

Database	Data ID
PubChem	13550

M. W.

114.1424

CAS

925-60-0

Similarity

N/A

ID: 110955

2-hydroxypropyl prop-2-enoate

$$$$ Data

M. F.

C6H10O3

Suppliers	Catalog Number
MP Biomedicals	05217166
Bide Pharmatech	BD75887

Database	Data ID
PubChem	61249

M. W.

130.1418

CAS

999-61-1

Similarity

N/A

ID: 110956

1,2-dibromopropane

$$$$ Data

M. F.

C3H6Br2

Suppliers	Catalog Number
Sigma Aldrich	140961 82260
MP Biomedicals	05217167
Alfa Aesar	B22994

Database	Data ID
Wikipedia	1,2-Dibromopropane
PubChem	6553

M. W.

201.88774

CAS

78-75-1

Similarity

N/A

ID: 110957

2-amino-3-(hydrazinecarbonyl)propanoic acid

$$$$ Data

M. F.

C4H9N3O3

Suppliers	Catalog Number
MP Biomedicals	05217178

Database	Data ID
PubChem	279584

M. W.

147.13256

CAS

5444-98-4

Similarity

N/A

ID: 110958

(2-aminoethyl)(propyl)amine

$$$$ Data

M. F.

C5H14N2

Suppliers	Catalog Number
Sigma Aldrich	308145
MP Biomedicals	05217179
Alfa Aesar	L03517

Database	Data ID
PubChem	66073

M. W.

102.17806

CAS

111-39-7

Similarity

N/A

ID: 110959

propyl 2-(cyclopent-2-en-1-yl)acetate

$$$$ Data

M. F.

C10H16O2

Suppliers	Catalog Number
MP Biomedicals	05217185

Database	Data ID
PubChem	44135897

M. W.

168.23284

CAS

Similarity

N/A

ID: 110960

propyl carbamate

$$$$ Data

M. F.

C4H9NO2

Suppliers	Catalog Number
MP Biomedicals	05217188
TRC	C175785

Database	Data ID
PubChem	12306

M. W.

103.11976

CAS

627-12-3

Similarity

N/A

ID: 110961

rhenium

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	267309 459984 267317 (more...)
MP Biomedicals	05217207 05225567
Alfa Aesar	10311 14169 00270 (more...)

Database	Data ID
PubChem	23947

M. W.

186.207

CAS

7440-15-5

Similarity

N/A

ID: 110962

ruthenium(3+) ion trichloride

$$$$ Data

M. F.

Cl3Ru

Suppliers	Catalog Number
MP Biomedicals	05217212
Alfa Aesar	11808 11043 43364

Database	Data ID
PubChem	82323

M. W.

207.429

CAS

14898-67-0

Similarity

N/A

ID: 110963

bicyclo[2.2.1]heptan-2-ylmethanol

$$$$ Data

M. F.

C8H14O

Suppliers	Catalog Number
MP Biomedicals	05217217
A&J Pharmtech	AJA-O4298

Database	Data ID
PubChem	21308

M. W.

126.19616

CAS

5240-72-2

Similarity

N/A

ID: 110964

2-(pyrrolidin-1-yl)ethan-1-ol

$$$$ Data More

M. F.

C6H13NO

Suppliers	Catalog Number
Sigma Aldrich	H29404 54505
MP Biomedicals	05217222
Alfa Aesar	H60368

Database	Data ID
PubChem	76288

M. W.

115.17352

CAS

2955-88-6

Similarity

N/A

ID: 110965

2,3,4,5,6-pentahydroxyhexanoic acid; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6...

$$$$ Data

M. F.

C26H36N2O9

Suppliers	Catalog Number
MP Biomedicals	05217235

Database	Data ID
PubChem	9936512

M. W.

520.57204

CAS

4325-25-1

Similarity

N/A

ID: 110966

bicyclo[3.2.1]oct-2-ene

$$$$ Data

M. F.

C8H12

Suppliers	Catalog Number
MP Biomedicals	05217239

Database	Data ID
PubChem	136649

M. W.

108.18088

CAS

Similarity

N/A

ID: 110967

copper

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	349224 349216 292583 (more...)
MP Biomedicals	05217246
Alfa Aesar	36686 11443 42975 (more...)

Database	Data ID
PubChem	23978

M. W.

63.546

CAS

7440-50-8

Similarity

N/A

ID: 110968

3-(2-hydroxyethoxy)phenol

$$$$ Data

M. F.

C8H10O3

Suppliers	Catalog Number
MP Biomedicals	05217247

Database	Data ID
PubChem	152273

M. W.

154.1632

CAS

49650-88-6

Similarity

N/A

ID: 110969

4-methyl-2-phenyl-1H-imidazole

$$$$ Data More

M. F.

C10H10N2

Suppliers	Catalog Number
Sigma Aldrich	375365
MP Biomedicals	05217258
Alfa Aesar	L12945

Database	Data ID
PubChem	70012

M. W.

158.1998

CAS

827-43-0

Similarity

N/A

ID: 110970

octadec-9-en-1-yl decanoate

$$$$ Data

M. F.

C28H54O2

Suppliers	Catalog Number
MP Biomedicals	05217261

Database	Data ID
PubChem	71300204

M. W.

422.72716

CAS

Similarity

N/A

ID: 110971

(prop-2-yn-1-ylsulfanyl)benzene

$$$$ Data

M. F.

C9H8S

Suppliers	Catalog Number
Sigma Aldrich	454117
MP Biomedicals	05217265

Database	Data ID
PubChem	4131667

M. W.

148.22482

CAS

5651-88-7

Similarity

N/A

ID: 110972

N,N'-diphenylethanediamide

$$$$ Data

M. F.

C14H12N2O2

Suppliers	Catalog Number
MP Biomedicals	05217271
Alfa Aesar	L07369
InterBioScreen	BB_SC-7039

Database	Data ID
PubChem	69288

M. W.

240.25728

CAS

620-81-5

Similarity

N/A

ID: 110973

2,3-dimethylpent-1-ene

$$$$ Data

M. F.

C7H14

Suppliers	Catalog Number
Sigma Aldrich	41220
MP Biomedicals	05217276

Database	Data ID
PubChem	18851

M. W.

98.18606

CAS

3404-72-6

Similarity

N/A

ID: 110974

(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

$$$$ Data

M. F.

C9H19NO4

Suppliers	Catalog Number
Sigma Aldrich	76200 P2375 77624
MP Biomedicals	05217277
Bide Pharmatech	BD43145

Database	Data ID
PubChem	131204

M. W.

205.25146

CAS

81-13-0

Similarity

N/A

ID: 110975

palladium(2+) ion potassium trichloride

$$$$ Data

M. F.

Cl3KPd

Suppliers	Catalog Number
MP Biomedicals	05217282

Database	Data ID
PubChem	22378217

M. W.

251.8773

CAS

Similarity

N/A

ID: 110976

2,4,4-trimethylpentan-2-amine

$$$$ Data

M. F.

C8H19N

Suppliers	Catalog Number
Sigma Aldrich	O6000 75000
MP Biomedicals	05217285
Enamine	EN300-21249

Database	Data ID
PubChem	61017

M. W.

129.24316

CAS

107-45-9

Similarity

N/A

ID: 110977

octyl formate

$$$$ Data

M. F.

C9H18O2

Suppliers	Catalog Number
Sigma Aldrich	W280909
MP Biomedicals	05217288

Database	Data ID
PubChem	8176

M. W.

158.23802

CAS

112-32-3

Similarity

N/A

ID: 110978

octadec-9-en-1-yl dodecanoate

$$$$ Data

M. F.

C30H58O2

Suppliers	Catalog Number
MP Biomedicals	05217297

Database	Data ID
PubChem	6538032

M. W.

450.78032

CAS

Similarity

N/A

ID: 110979

pent-1-en-3-ol

$$$$ Data More

M. F.

C5H10O

Suppliers	Catalog Number
Sigma Aldrich	P8602 W358401 77010
MP Biomedicals	05217299
Alfa Aesar	B20155

Database	Data ID
PubChem	12020

M. W.

86.1323

CAS

616-25-1

Similarity

N/A

ID: 110980

1,5-diheptadecyl 3,3-bis[2-(heptadecyloxy)-2-oxoethyl]pentanedioate

$$$$ Data

M. F.

C77H148O8

Suppliers	Catalog Number
MP Biomedicals	05217303

Database	Data ID
PubChem	2735114

M. W.

1201.99422

CAS

115-83-3

Similarity

N/A

ID: 110981

1,3-diiodo-2,2-bis(iodomethyl)propane

$$$$ Data

M. F.

C5H8I4

Suppliers	Catalog Number
MP Biomedicals	05217309

Database	Data ID
PubChem	73707

M. W.

575.7349

CAS

1522-88-9

Similarity

N/A

ID: 110982

1,5-dimethyl 3,3-bis(2-methoxy-2-oxoethyl)pentanedioate

$$$$ Data

M. F.

C13H20O8

Suppliers	Catalog Number
MP Biomedicals	05217310

Database	Data ID
PubChem	2735113

M. W.

304.2931

CAS

597-71-7

Similarity

N/A

ID: 110983

palladium(2+) ion diamine dichloride

$$$$ Data

M. F.

Cl2N2Pd

Suppliers	Catalog Number
MP Biomedicals	05217315
Alfa Aesar	11037

Database	Data ID
PubChem	160990

M. W.

205.3394

CAS

14323-43-4

Similarity

N/A

ID: 110984

(2S)-2-aminohexanedioic acid

$$$$ Data More

M. F.

C6H11NO4

Suppliers	Catalog Number
Sigma Aldrich	A7275 06653
MP Biomedicals	05217320
Alfa Aesar	L13924

Database	Data ID
PubChem	92136

M. W.

161.15584

CAS

1118-90-7

Similarity

N/A

ID: 110985

1,3-oxazolidin-2-one

$$$$ Data More

M. F.

C3H5NO2

Suppliers	Catalog Number
Sigma Aldrich	O9409 75793
MP Biomedicals	05217323
Alfa Aesar	A14543

Database	Data ID
Wikipedia	2-Oxazolidone
PubChem	73949

M. W.

87.0773

CAS

497-25-6

Similarity

N/A

ID: 110986

1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethan-1-ol

$$$$ Data

M. F.

C24H42O6

Suppliers	Catalog Number
MP Biomedicals	05217331

Database	Data ID
PubChem	25022026

M. W.

426.58668

CAS

Similarity

N/A

ID: 110987

1-isocyanatooctane

$$$$ Data

M. F.

C9H17NO

Suppliers	Catalog Number
Sigma Aldrich	329746
MP Biomedicals	05217332
Alfa Aesar	L18746

Database	Data ID
PubChem	76616

M. W.

155.23738

CAS

3158-26-7

Similarity

N/A

ID: 110988

hexaphenylbenzene

$$$$ Data

M. F.

C42H30

Suppliers	Catalog Number
Sigma Aldrich	149454
MP Biomedicals	05217334
Alfa Aesar	L00446

Database	Data ID
Wikipedia	Hexaphenylbenzene
PubChem	70432

M. W.

534.6876

CAS

992-04-1

Similarity

N/A

ID: 110989

octyl butanoate

$$$$ Data

M. F.

C12H24O2

Suppliers	Catalog Number
Sigma Aldrich	W280712 W280704
MP Biomedicals	05217336
Alfa Aesar	B24978

Database	Data ID
PubChem	61030

M. W.

200.31776

CAS

110-39-4

Similarity

N/A

ID: 110990

N-(2,4,4-trimethylpentan-2-yl)prop-2-enamide

$$$$ Data

M. F.

C11H21NO

Suppliers	Catalog Number
MP Biomedicals	05217338

Database	Data ID
PubChem	171970

M. W.

183.29054

CAS

4223-03-4

Similarity

N/A

ID: 110991

octan-4-ol

$$$$ Data

M. F.

C8H18O

Suppliers	Catalog Number
Sigma Aldrich	74880
MP Biomedicals	05217340

Database	Data ID
PubChem	11515

M. W.

130.22792

CAS

589-62-8

Similarity

N/A

ID: 110992

disulfanylidenerhenium

$$$$ Data

M. F.

ReS2

Suppliers	Catalog Number
MP Biomedicals	05217349

Database	Data ID
PubChem	82864

M. W.

250.337

CAS

12038-63-0

Similarity

N/A

ID: 110993

ruthenium(4+) ion tetranitrite

$$$$ Data

M. F.

N4O8Ru

Suppliers	Catalog Number
MP Biomedicals	05217350

Database	Data ID
PubChem	25022137

M. W.

285.092

CAS

Similarity

N/A

ID: 110994

ruthenium(3+) ion tribromide

$$$$ Data

M. F.

Br3Ru

Suppliers	Catalog Number
MP Biomedicals	05217351
Alfa Aesar	11807 12628

Database	Data ID
PubChem	84156

M. W.

340.782

CAS

14014-88-1

Similarity

N/A

ID: 110995

4-(phenylsulfanyl)butan-2-one

$$$$ Data

M. F.

C10H12OS

Suppliers	Catalog Number
ChemBridge	4021827
MP Biomedicals	05217355

Database	Data ID
PubChem	239872

M. W.

180.26668

CAS

6110-01-6

Similarity

N/A

ID: 110996

but-3-en-1-ylbenzene

$$$$ Data

M. F.

C10H12

Suppliers	Catalog Number
Sigma Aldrich	P20602
MP Biomedicals	05217357

Database	Data ID
PubChem	13033

M. W.

132.20228

CAS

768-56-9

Similarity

N/A

ID: 110997

2-phenylbutanamide

$$$$ Data

M. F.

C10H13NO

Suppliers	Catalog Number
MP Biomedicals	05217359
Alfa Aesar	A18501

Database	Data ID
PubChem	7011

M. W.

163.21632

CAS

90-26-6

Similarity

N/A

ID: 110998

5-oxo-1-phenylpyrazolidine-3-carboxylic acid

$$$$ Data

M. F.

C10H10N2O3

Suppliers	Catalog Number
MP Biomedicals	05217361

Database	Data ID
PubChem	23344443

M. W.

206.198

CAS

Similarity

N/A

ID: 110999

4-chloro-3-phenyl-2,1-benzoxazole

$$$$ Data

M. F.

C13H8ClNO

Suppliers	Catalog Number
MP Biomedicals	05217363

Database	Data ID
PubChem	69752

M. W.

229.66172

CAS

719-64-2

Similarity

N/A

ID: 111000

phenyl 4-chlorobutanoate

$$$$ Data

M. F.

C10H11ClO2

Suppliers	Catalog Number
MP Biomedicals	05217364

Database	Data ID
PubChem	98755

M. W.

198.64614

CAS

54839-22-4

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