Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C11H20N2O

Suppliers	Catalog Number
Sigma Aldrich	B50457
Alfa Aesar	H27173

Database	Data ID
PubChem	21493

M. W.

196.2893

CAS

5395-04-0

Similarity

N/A

ID: 150952

(3-chloropropyl)benzene

$$$$ Data

M. F.

C9H11Cl

Suppliers	Catalog Number
Sigma Aldrich	C68105
Alfa Aesar	B20445

Database	Data ID
PubChem	7706

M. W.

154.63664

CAS

104-52-9

Similarity

N/A

ID: 150953

(2E)-2-methyl-3-phenylprop-2-en-1-ol

$$$$ Data

M. F.

C10H12O

Suppliers	Catalog Number
Sigma Aldrich	155888

Database	Data ID
PubChem	6393846

M. W.

148.20168

CAS

1504-55-8

Similarity

N/A

ID: 150954

4-tert-butylbenzoyl chloride

$$$$ Data

M. F.

C11H13ClO

Suppliers	Catalog Number
Sigma Aldrich	157120 19660
Alfa Aesar	A14373
Chemik	CHB48712

Database	Data ID
PubChem	74372

M. W.

196.67332

CAS

1710-98-1

Similarity

N/A

ID: 150955

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

$$$$ Data

M. F.

C15H21O6Ru

Suppliers	Catalog Number
Sigma Aldrich	282766 84034

Database	Data ID
PubChem	71311493

M. W.

398.39364

CAS

14284-93-6

Similarity

N/A

ID: 150956

2-(2-aminobenzoyl)benzoic acid

$$$$ Data

M. F.

C14H11NO3

Suppliers	Catalog Number
Sigma Aldrich	153273

Database	Data ID
PubChem	70847

M. W.

241.24204

CAS

1147-43-9

Similarity

N/A

ID: 150957

(²H₄)urea

$$$$ Data

M. F.

CH4N2O

Suppliers	Catalog Number
Sigma Aldrich	176087

Database	Data ID
PubChem	2723980

M. W.

60.05526

CAS

1433-11-0

Similarity

N/A

ID: 150958

1,2,4,5-tetrakis(bromomethyl)benzene

$$$$ Data

M. F.

C10H10Br4

Suppliers	Catalog Number
Sigma Aldrich	236616
A&J Pharmtech	AJA-O605

Database	Data ID
PubChem	284971

M. W.

449.8024

CAS

15442-91-8

Similarity

N/A

ID: 150959

lithium(1+) ion (1s,5s)-9-[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-y...

$$$$ Data

M. F.

C18H31BLi

Suppliers	Catalog Number
Sigma Aldrich	237728

Database	Data ID
PubChem	71311494

M. W.

265.19074

CAS

100013-07-8

Similarity

N/A

ID: 150960

3-hydroxy-2,2-bis[(prop-2-enoyloxy)methyl]propyl prop-2-enoate

$$$$ Data

M. F.

C14H18O7

Suppliers	Catalog Number
Sigma Aldrich	246794
Alfa Aesar	15705
Bide Pharmatech	BD33360

Database	Data ID
PubChem	19042

M. W.

298.28852

CAS

3524-68-3

Similarity

N/A

ID: 150961

chloro[2-(cyclohex-3-en-1-yl)ethyl]dimethylsilane

$$$$ Data

M. F.

C10H19ClSi

Suppliers	Catalog Number
Sigma Aldrich	452238

Database	Data ID
PubChem	3538150

M. W.

202.79636

CAS

5089-25-8

Similarity

N/A

ID: 150962

(2R)-2-[(triphenylmethoxy)methyl]oxirane

$$$$ Data

M. F.

C22H20O2

Suppliers	Catalog Number
Sigma Aldrich	453455

Database	Data ID
PubChem	2734442

M. W.

316.393

CAS

65291-30-7

Similarity

N/A

ID: 150963

[2-(diphenylphosphanyl)phenyl]diphenylphosphane

$$$$ Data

M. F.

C30H24P2

Suppliers	Catalog Number
Sigma Aldrich	460273
Alfa Aesar	B21106

Database	Data ID
PubChem	498379

M. W.

446.459082

CAS

13991-08-7

Similarity

N/A

ID: 150964

dimethyl[(1R)-1-(naphthalen-1-yl)ethyl]amine

$$$$ Data

M. F.

C14H17N

Suppliers	Catalog Number
Sigma Aldrich	461490

Database	Data ID
PubChem	10854934

M. W.

199.29148

CAS

119392-95-9

Similarity

N/A

ID: 150965

3-(chloromethyl)pentane

$$$$ Data

M. F.

C6H13Cl

Suppliers	Catalog Number
Sigma Aldrich	470163

Database	Data ID
PubChem	107585

M. W.

120.62042

CAS

4737-41-1

Similarity

N/A

ID: 150966

boranylidenedimethylamine

$$$$ Data

M. F.

C2H9BN

Suppliers	Catalog Number
Sigma Aldrich	180238 15584

Database	Data ID
PubChem	9898794

M. W.

57.91056

CAS

74-94-2

Similarity

N/A

ID: 150967

4,6-dimethylpyrimidine

$$$$ Data More

M. F.

C6H8N2

Suppliers	Catalog Number
Sigma Aldrich	D183202 41550
Alfa Aesar	A10302
Enamine	EN300-82512

Database	Data ID
PubChem	15257

M. W.

108.14112

CAS

1558-17-4

Similarity

N/A

ID: 150968

3-methylcyclopentan-1-ol

$$$$ Data

M. F.

C6H12O

Suppliers	Catalog Number
Sigma Aldrich	196169
Enamine	EN300-128231

Database	Data ID
PubChem	86785

M. W.

100.15888

CAS

18729-48-1

Similarity

N/A

ID: 150969

sodium 4-methyl-2-oxopentanoate hydrate

$$$$ Data

M. F.

C6H11NaO4

Suppliers	Catalog Number
Sigma Aldrich	198986

Database	Data ID
PubChem	23680490

M. W.

170.13891

CAS

332360-07-3

Similarity

N/A

ID: 150970

diiodoplatinum

$$$$ Data

M. F.

I2Pt

Suppliers	Catalog Number
Sigma Aldrich	206059

Database	Data ID
PubChem	139965

M. W.

448.88694

CAS

7790-39-8

Similarity

N/A

ID: 150971

methyl 2-cyclohexylacetate

$$$$ Data

M. F.

C9H16O2

Suppliers	Catalog Number
Sigma Aldrich	209600
Bide Pharmatech	BD173588

Database	Data ID
PubChem	139743

M. W.

156.22214

CAS

14352-61-5

Similarity

N/A

ID: 150972

2-methylcyclohexa-2,5-diene-1,4-dione

$$$$ Data

M. F.

C7H6O2

Suppliers	Catalog Number
Sigma Aldrich	211311 89590
Alfa Aesar	36670

Database	Data ID
PubChem	11122

M. W.

122.12134

CAS

553-97-9

Similarity

N/A

ID: 150973

disodium 4-hydroxy-3-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-1-su...

$$$$ Data

M. F.

C20H12N2Na2O7S2

Suppliers	Catalog Number
Sigma Aldrich	214515 52245
Alfa Aesar	B22328

Database	Data ID
PubChem	5359894

M. W.

502.42802

CAS

3567-69-9

Similarity

N/A

ID: 150974

(3Z)-hex-3-en-1-yl 2-methylbutanoate

$$$$ Data

M. F.

C11H20O2

Suppliers	Catalog Number
Sigma Aldrich	W349704

Database	Data ID
PubChem	5365069

M. W.

184.2753

CAS

53398-85-9

Similarity

N/A

ID: 150975

sodium acetic acid acetate

$$$$ Data

M. F.

C4H7NaO4

Suppliers	Catalog Number
Sigma Aldrich	S7899 S2404 W390003 (more...)

Database	Data ID
PubChem	23662384

M. W.

142.08575

CAS

126-96-5

Similarity

N/A

ID: 150976

isocyanocyclohexane

$$$$ Data

M. F.

C7H11N

Suppliers	Catalog Number
Sigma Aldrich	133302 29440

Database	Data ID
PubChem	79129

M. W.

109.16894

CAS

931-53-3

Similarity

N/A

ID: 150977

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo...

$$$$ Data

M. F.

C27H46S

Suppliers	Catalog Number
Sigma Aldrich	T3256 136115

Database	Data ID
PubChem	65075

M. W.

402.71914

CAS

1249-81-6

Similarity

N/A

ID: 150978

pyridine-2,6-dicarbonyl dichloride

$$$$ Data

M. F.

C7H3Cl2NO2

Suppliers	Catalog Number
Sigma Aldrich	142875 82796
Alfa Aesar	H26570

Database	Data ID
PubChem	77335

M. W.

204.01022

CAS

3739-94-4

Similarity

N/A

ID: 150979

(²H₁₈)octane

$$$$ Data

M. F.

C8H18

Suppliers	Catalog Number
Sigma Aldrich	151971
Alfa Aesar	42339

Database	Data ID
PubChem	519375

M. W.

114.22852

CAS

17252-77-6

Similarity

N/A

ID: 150980

tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-...

$$$$ Data

M. F.

C15H12O

Suppliers	Catalog Number
Sigma Aldrich	D31729
Alfa Aesar	L02062

Database	Data ID
PubChem	82577

M. W.

208.25518

CAS

10354-00-4

Similarity

N/A

ID: 150981

methyl 4-methylpyridine-2-carboxylate

$$$$ Data

M. F.

C8H9NO2

Suppliers	Catalog Number
Sigma Aldrich	678368

Database	Data ID
PubChem	10920693

M. W.

151.16256

CAS

Similarity

N/A

ID: 150982

(2-chloroethoxy)ethene

$$$$ Data

M. F.

C4H7ClO

Suppliers	Catalog Number
Sigma Aldrich	109983

Database	Data ID
PubChem	8074

M. W.

106.55078

CAS

110-75-8

Similarity

N/A

ID: 150983

(3,4-diethoxyphenyl)methanol

$$$$ Data

M. F.

C11H16O3

Suppliers	Catalog Number
Sigma Aldrich	523534
Enamine	EN300-12112

Database	Data ID
PubChem	854053

M. W.

196.24294

CAS

83459-29-4

Similarity

N/A

ID: 150984

4-(acetyloxy)-3-methylphenyl acetate

$$$$ Data

M. F.

C11H12O4

Suppliers	Catalog Number
Sigma Aldrich	529052
Alfa Aesar	B23156

Database	Data ID
PubChem	4184462

M. W.

208.21058

CAS

717-27-1

Similarity

N/A

ID: 150985

(2R)-2-amino-2-phenylacetamide hydrochloride

$$$$ Data

M. F.

C8H11ClN2O

Suppliers	Catalog Number
Sigma Aldrich	533157

Database	Data ID
PubChem	16216957

M. W.

186.63874

CAS

63291-39-4

Similarity

N/A

ID: 150986

1-phenylbut-3-en-1-ol

$$$$ Data

M. F.

C10H12O

Suppliers	Catalog Number
Sigma Aldrich	535907
Alfa Aesar	H53466

Database	Data ID
PubChem	220119

M. W.

148.20168

CAS

936-58-3

Similarity

N/A

ID: 150987

disodium bis(ethoxycarbonyl)thiophene-3,4-bis(olate)

$$$$ Data

M. F.

C10H10Na2O6S

Suppliers	Catalog Number
Sigma Aldrich	541478

Database	Data ID
PubChem	54671964

M. W.

304.22734

CAS

14282-56-5

Similarity

N/A

ID: 150988

4-chloro-5-methyl-2-(1-phenyl-1H-pyrazol-5-yl)phenol

$$$$ Data

M. F.

C16H13ClN2O

Suppliers	Catalog Number
Sigma Aldrich	548782

Database	Data ID
PubChem	5413015

M. W.

284.74022

CAS

213690-56-3

Similarity

N/A

ID: 150989

(2S)-2-(fluorodiphenylmethyl)pyrrolidine

$$$$ Data

M. F.

C17H18FN

Suppliers	Catalog Number
Sigma Aldrich	552569

Database	Data ID
PubChem	16217116

M. W.

255.3299232

CAS

274674-23-6

Similarity

N/A

ID: 150990

3-aminobenzene-1-carboximidamide dihydrochloride

$$$$ Data

M. F.

C7H11Cl2N3

Suppliers	Catalog Number
Sigma Aldrich	857734
A&J Pharmtech	AJA-O35722

Database	Data ID
PubChem	3084651

M. W.

208.08834

CAS

37132-68-6

Similarity

N/A

ID: 150991

heptyl 2-methylpropanoate

$$$$ Data

M. F.

C11H22O2

Suppliers	Catalog Number
Sigma Aldrich	W255009

Database	Data ID
PubChem	61304

M. W.

186.29118

CAS

2349-13-5

Similarity

N/A

ID: 150992

2-phenylethyl octanoate

$$$$ Data

M. F.

C16H24O2

Suppliers	Catalog Number
Sigma Aldrich	W322202

Database	Data ID
PubChem	229888

M. W.

248.36056

CAS

5457-70-5

Similarity

N/A

ID: 150993

hexyl 2-methylbutanoate

$$$$ Data

M. F.

C11H22O2

Suppliers	Catalog Number
Sigma Aldrich	W349909

Database	Data ID
PubChem	24838

M. W.

186.29118

CAS

10032-15-2

Similarity

N/A

ID: 150994

(1,2,3-¹³C₃)propanedioic acid

$$$$ Data

M. F.

C3H4O4

Suppliers	Catalog Number
Sigma Aldrich	490202

Database	Data ID
PubChem	16213461

M. W.

107.03942451

CAS

102342-85-8

Similarity

N/A

ID: 150995

bis(²H₅)ethyl(²H₃)aniline

$$$$ Data

M. F.

C10H15N

Suppliers	Catalog Number
Sigma Aldrich	491322

Database	Data ID
PubChem	16213513

M. W.

149.2328

CAS

285132-89-0

Similarity

N/A

ID: 150996

(1R,2'R)-1',1'-dichloro-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]...

$$$$ Data

M. F.

C20H24Cl2Ti

Suppliers	Catalog Number
Sigma Aldrich	497444

Database	Data ID
PubChem	15781962

M. W.

383.17756

CAS

83462-45-7

Similarity

N/A

ID: 150997

2-methoxy-5-nitrobenzaldehyde

$$$$ Data

M. F.

C8H7NO4

Suppliers	Catalog Number
Sigma Aldrich	515760

Database	Data ID
PubChem	90685

M. W.

181.14548

CAS

25016-02-8

Similarity

N/A

ID: 150998

tributyl(methyl)azanium oxidanide

$$$$ Data

M. F.

C13H31NO

Suppliers	Catalog Number
Sigma Aldrich	522287 90800

Database	Data ID
PubChem	36208

M. W.

217.39134

CAS

32680-30-1

Similarity

N/A

ID: 150999

[4-(pentyloxy)phenyl]methanol

$$$$ Data

M. F.

C12H18O2

Suppliers	Catalog Number
Sigma Aldrich	523518

Database	Data ID
PubChem	250107

M. W.

194.27012

CAS

3243-37-6

Similarity

N/A

ID: 151000

1,1-bis(tert-butylperoxy)cyclohexane

$$$$ Data

M. F.

C14H28O4

Suppliers	Catalog Number
Sigma Aldrich	531758

Database	Data ID
PubChem	76359

M. W.

260.36972

CAS

3006-86-8

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