Chembase list of 866358 unique molecular structures

1H,2H,3H,5H,6H,7H-pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

$$$$ Data

M. F.

C10H4N2O4

Suppliers	Catalog Number
Sigma Aldrich	P73005
Alfa Aesar	L14372

Database	Data ID
PubChem	75696

M. W.

216.14976

CAS

2550-73-4

Similarity

N/A

ID: 144902

prop-2-en-1-yl 2-methylbut-2-enoate

$$$$ Data

M. F.

C8H12O2

Suppliers	Catalog Number
Sigma Aldrich	W204307

Database	Data ID
PubChem	5364729

M. W.

140.17968

CAS

7493-71-2

Similarity

N/A

ID: 144903

1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate

$$$$ Data

M. F.

C15H26O2

Suppliers	Catalog Number
Sigma Aldrich	W216518

Database	Data ID
PubChem	60968

M. W.

238.36574

CAS

76-50-6

Similarity

N/A

ID: 144904

2-(2,6,6-trimethylcyclohex-1-en-1-yl)acetaldehyde

$$$$ Data

M. F.

C11H18O

Suppliers	Catalog Number
Sigma Aldrich	264679 W347418

Database	Data ID
PubChem	61124

M. W.

166.26002

CAS

472-66-2

Similarity

N/A

ID: 144905

dec-1-en-3-ol

$$$$ Data

M. F.

C10H20O

Suppliers	Catalog Number
Sigma Aldrich	W382418
Bide Pharmatech	BD247484

Database	Data ID
PubChem	170977

M. W.

156.2652

CAS

51100-54-0

Similarity

N/A

ID: 144906

1-ethylpyrrolidin-2-one

$$$$ Data

M. F.

C6H11NO

Suppliers	Catalog Number
Sigma Aldrich	146358 04810
Alfa Aesar	B24548
A&J Pharmtech	AJA-O9306

Database	Data ID
PubChem	17595

M. W.

113.15764

CAS

2687-91-4

Similarity

N/A

ID: 144907

2,6-dimethylbenzoic acid

$$$$ Data More

M. F.

C9H10O2

Suppliers	Catalog Number
Sigma Aldrich	156906 39585
Alfa Aesar	A15014
Chemik	CHB38431

Database	Data ID
PubChem	12439

M. W.

150.1745

CAS

632-46-2

Similarity

N/A

ID: 144908

cyclohex-3-en-1-ylmethanol

$$$$ Data

M. F.

C7H12O

Suppliers	Catalog Number
Sigma Aldrich	162167 87329
Enamine	EN300-19922
A&J Pharmtech	AJA-O1891

Database	Data ID
PubChem	15512

M. W.

112.16958

CAS

1679-51-2

Similarity

N/A

ID: 144909

bis(²H₃)methyl(²H₄)benzene

$$$$ Data

M. F.

C8H10

Suppliers	Catalog Number
Sigma Aldrich	175919

Database	Data ID
PubChem	12205476

M. W.

106.165

CAS

116601-58-2

Similarity

N/A

ID: 144910

ethane-1,2-diamine; ethynyllithium

$$$$ Data

M. F.

C4H9LiN2

Suppliers	Catalog Number
Sigma Aldrich	475130 186155 62400
Alfa Aesar	L12401

Database	Data ID
PubChem	2724010

M. W.

92.06866

CAS

6867-30-7

Similarity

N/A

ID: 144911

2-chloropropanenitrile

$$$$ Data

M. F.

C3H4ClN

Suppliers	Catalog Number
Sigma Aldrich	192406
Enamine	EN300-17422

Database	Data ID
PubChem	519225

M. W.

89.52356

CAS

1617-17-0

Similarity

N/A

ID: 144912

5,12-dihydrotetracene-5,12-dione

$$$$ Data

M. F.

C18H10O2

Suppliers	Catalog Number
Sigma Aldrich	198773

Database	Data ID
PubChem	14160

M. W.

258.2708

CAS

1090-13-7

Similarity

N/A

ID: 144913

diammonium tetrachloropalladiumdiuide

$$$$ Data

M. F.

Cl4H8N2Pd

Suppliers	Catalog Number
Sigma Aldrich	205850 203947

Database	Data ID
PubChem	61682

M. W.

284.30892

CAS

13820-40-1

Similarity

N/A

ID: 144914

bis[4-(dimethylamino)phenyl](phenyl)methanol hydrochloride

$$$$ Data

M. F.

C23H27ClN2O

Suppliers	Catalog Number
Sigma Aldrich	213020

Database	Data ID
PubChem	16211552

M. W.

382.92628

CAS

123333-61-9

Similarity

N/A

ID: 144915

3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one

$$$$ Data More

M. F.

C11H18O3

Suppliers	Catalog Number
Sigma Aldrich	215570
Alfa Aesar	L09490
TRC	C987895

Database	Data ID
PubChem	587968

M. W.

198.25882

CAS

69225-59-8

Similarity

N/A

ID: 144916

3-amino-1-phenylurea hydrochloride

$$$$ Data

M. F.

C7H10ClN3O

Suppliers	Catalog Number
Sigma Aldrich	221600

Database	Data ID
PubChem	79505

M. W.

187.6268

CAS

5441-14-5

Similarity

N/A

ID: 144917

1-ethyl-2-[2-({1-ethyl-1H,2H-naphtho[1,2-d][1,3]thiazol-2-ylidene}methyl)prop-1-...

$$$$ Data

M. F.

C30H27BrN2S2

Suppliers	Catalog Number
Sigma Aldrich	230960 85663 E9379

Database	Data ID
PubChem	44669079

M. W.

559.58278

CAS

7423-31-6

Similarity

N/A

ID: 144918

2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole

$$$$ Data

M. F.

C10H14N4

Suppliers	Catalog Number
Sigma Aldrich	B43205

Database	Data ID
PubChem	96790

M. W.

190.24496

CAS

69286-06-2

Similarity

N/A

ID: 144919

butyl carbamate

$$$$ Data

M. F.

C5H11NO2

Suppliers	Catalog Number
Sigma Aldrich	B90807
Enamine	EN300-19985
Bide Pharmatech	BD119132

Database	Data ID
PubChem	11596

M. W.

117.14634

CAS

592-35-8

Similarity

N/A

ID: 144920

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

$$$$ Data

M. F.

C15H21CoO6

Suppliers	Catalog Number
Sigma Aldrich	494534 C83902

Database	Data ID
PubChem	71311131

M. W.

356.25684

CAS

21679-46-9

Similarity

N/A

ID: 144921

2-hydroxy-2-methylbutanoic acid

$$$$ Data

M. F.

C5H10O3

Suppliers	Catalog Number
Sigma Aldrich	H40009

Database	Data ID
PubChem	95433

M. W.

118.1311

CAS

3739-30-8

Similarity

N/A

ID: 144922

1,3-diphenylbenzene

$$$$ Data

M. F.

C18H14

Suppliers	Catalog Number
Sigma Aldrich	T3009 45801 86468
Alfa Aesar	L14867
Bide Pharmatech	BD105814

Database	Data ID
PubChem	7076

M. W.

230.30376

CAS

92-06-8

Similarity

N/A

ID: 144923

(2-aminoethyl)(hexyl)amine

$$$$ Data

M. F.

C8H20N2

Suppliers	Catalog Number
Sigma Aldrich	480606

Database	Data ID
PubChem	3345103

M. W.

144.2578

CAS

7261-70-3

Similarity

N/A

ID: 144924

3-methyl-1,2-thiazol-5-amine hydrochloride

$$$$ Data More

M. F.

C4H7ClN2S

Suppliers	Catalog Number
Sigma Aldrich	155640 08493
TRC	A616930
Enamine	EN300-25458

Database	Data ID
PubChem	2723918

M. W.

150.62978

CAS

52547-00-9

Similarity

N/A

ID: 144925

ethyl 3-oxo(1,3-¹³C₂)butanoate

$$$$ Data

M. F.

C6H10O3

Suppliers	Catalog Number
Sigma Aldrich	485640

Database	Data ID
PubChem	12196726

M. W.

132.12710968

CAS

77504-73-5

Similarity

N/A

ID: 144926

2-amino(3-¹³C)butanedioic acid

$$$$ Data

M. F.

C4H7NO4

Suppliers	Catalog Number
Sigma Aldrich	488941

Database	Data ID
PubChem	16213422

M. W.

134.09533484

CAS

202326-56-5

Similarity

N/A

ID: 144927

(²H₃)methanesulfonyl(²H₃)methane

$$$$ Data

M. F.

C2H6O2S

Suppliers	Catalog Number
Sigma Aldrich	492272

Database	Data ID
PubChem	16213553

M. W.

94.13284

CAS

22230-82-6

Similarity

N/A

ID: 144928

sodium 2-oxo(1,2-¹³C₂)propanoate

$$$$ Data

M. F.

C3H3NaO3

Suppliers	Catalog Number
Sigma Aldrich	493392

Database	Data ID
PubChem	45052089

M. W.

112.02919968

CAS

312623-97-5

Similarity

N/A

ID: 144929

[(1E)-3-[(tert-butyldimethylsilyl)oxy]buta-1,3-dien-1-yl]dimethylamine

$$$$ Data

M. F.

C12H25NOSi

Suppliers	Catalog Number
Sigma Aldrich	495956

Database	Data ID
PubChem	6060661

M. W.

227.4185

CAS

194233-66-4

Similarity

N/A

ID: 144930

2-[(6-chlorohexyl)oxy]oxane

$$$$ Data

M. F.

C11H21ClO2

Suppliers	Catalog Number
Sigma Aldrich	497185

Database	Data ID
PubChem	329803

M. W.

220.73624

CAS

2009-84-9

Similarity

N/A

ID: 144931

[4-(ethoxycarbonyl)phenyl](iodo)zinc

$$$$ Data

M. F.

C9H9IO2Zn

Suppliers	Catalog Number
Sigma Aldrich	498475
Alfa Aesar	H58484

Database	Data ID
PubChem	5107659

M. W.

341.45103

CAS

131379-16-3

Similarity

N/A

ID: 144932

2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene

$$$$ Data

M. F.

C22H18

Suppliers	Catalog Number
Sigma Aldrich	499773

Database	Data ID
PubChem	141748

M. W.

282.37832

CAS

60536-98-3

Similarity

N/A

ID: 144933

tungsten(2+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide)

$$$$ Data

M. F.

C14H18W

Suppliers	Catalog Number
Sigma Aldrich	512567

Database	Data ID
PubChem	71311132

M. W.

370.13272

CAS

308847-90-7

Similarity

N/A

ID: 144934

butane-1,2,4-tricarboxylic acid

$$$$ Data

M. F.

C7H10O6

Suppliers	Catalog Number
Sigma Aldrich	514101
Bide Pharmatech	BD23124
A&J Pharmtech	AJA-O6604

Database	Data ID
PubChem	222467

M. W.

190.1507

CAS

923-42-2

Similarity

N/A

ID: 144935

bromo[2-(ethoxycarbonyl)phenyl]zinc

$$$$ Data

M. F.

C9H9BrO2Zn

Suppliers	Catalog Number
Sigma Aldrich	520470
Alfa Aesar	H58721

Database	Data ID
PubChem	3330883

M. W.

294.45056

CAS

131379-40-3

Similarity

N/A

ID: 144936

quinoline-2-carbonyl chloride

$$$$ Data

M. F.

C10H6ClNO

Suppliers	Catalog Number
Sigma Aldrich	525928

Database	Data ID
PubChem	2760547

M. W.

191.61374

CAS

50342-01-3

Similarity

N/A

ID: 144937

hexa-1,3-diene

$$$$ Data

M. F.

C6H10

Suppliers	Catalog Number
Sigma Aldrich	527408

Database	Data ID
PubChem	11602

M. W.

82.1436

CAS

592-48-3

Similarity

N/A

ID: 144938

4-(2-carboxyethyl)benzoic acid

$$$$ Data

M. F.

C10H10O4

Suppliers	Catalog Number
Sigma Aldrich	531553
Alfa Aesar	A15081

Database	Data ID
PubChem	854054

M. W.

194.184

CAS

38628-51-2

Similarity

N/A

ID: 144939

(3R,3aR,6S,6aR)-6-(benzyloxy)-hexahydrofuro[3,2-b]furan-3-yl 2-chloroacetate

$$$$ Data

M. F.

C15H17ClO5

Suppliers	Catalog Number
Sigma Aldrich	539767

Database	Data ID
PubChem	71311133

M. W.

312.74548

CAS

399534-53-3

Similarity

N/A

ID: 144940

$$$$ Data

M. F.

C19H17N2

Suppliers	Catalog Number
Sigma Aldrich	542997

Database	Data ID
PubChem	4534991

M. W.

273.35168

CAS

Similarity

N/A

ID: 144941

1-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]ethan-1-one

$$$$ Data

M. F.

C9H12O

Suppliers	Catalog Number
Sigma Aldrich	102938

Database	Data ID
PubChem	11367021

M. W.

136.19098

CAS

5063-03-6

Similarity

N/A

ID: 144942

(2E)-hex-2-ene

$$$$ Data

M. F.

C6H12

Suppliers	Catalog Number
Sigma Aldrich	477001 110892 52965 (more...)
Alfa Aesar	B22289

Database	Data ID
PubChem	639661

M. W.

84.15948

CAS

4050-45-7

Similarity

N/A

ID: 144943

3-chloro-1-azabicyclo[2.2.2]octane hydrochloride

$$$$ Data

M. F.

C7H13Cl2N

Suppliers	Catalog Number
Sigma Aldrich	125210

Database	Data ID
PubChem	3084576

M. W.

182.09082

CAS

33601-77-3

Similarity

N/A

ID: 144944

(2R)-2-amino-3-(phenylsulfanyl)propanoic acid

$$$$ Data More

M. F.

C9H11NO2S

Suppliers	Catalog Number
Sigma Aldrich	530190
Alfa Aesar	H55031
TRC	P319690

Database	Data ID
PubChem	119462

M. W.

197.25414

CAS

34317-61-8

Similarity

N/A

ID: 144945

2,2-dimethyloxirane

$$$$ Data

M. F.

C4H8O

Suppliers	Catalog Number
Sigma Aldrich	531537
Alfa Aesar	L09773

Database	Data ID
PubChem	11208

M. W.

72.10572

CAS

558-30-5

Similarity

N/A

ID: 144946

(cyclohexyloxy)benzene

$$$$ Data

M. F.

C12H16O

Suppliers	Catalog Number
Sigma Aldrich	541176

Database	Data ID
PubChem	137492

M. W.

176.25484

CAS

2206-38-4

Similarity

N/A

ID: 144947

$$$$ Data

M. F.

C19H16N

Suppliers	Catalog Number
Sigma Aldrich	542970

Database	Data ID
PubChem	138598

M. W.

258.33704

CAS

Similarity

N/A

ID: 144948

6-(2-hydroxyethanesulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one

$$$$ Data

M. F.

C9H9NO5S

Suppliers	Catalog Number
Sigma Aldrich	548286
A&J Pharmtech	AJA-O12963 AJA-O11237

Database	Data ID
PubChem	78732

M. W.

243.23646

CAS

5031-74-3

Similarity

N/A

ID: 144949

(3-bromophenyl)(4-fluorophenyl)methanone

$$$$ Data

M. F.

C13H8BrFO

Suppliers	Catalog Number
Sigma Aldrich	550493

Database	Data ID
PubChem	3650193

M. W.

279.1044232

CAS

46698-24-2

Similarity

N/A

ID: 144950

sodium dihydrate hydroxymethanesulfinate

$$$$ Data

M. F.

CH7NaO5S

Suppliers	Catalog Number
Sigma Aldrich	163511

Database	Data ID
PubChem	23666330

M. W.

154.11805

CAS

6035-47-8

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