Chembase list of 866358 unique molecular structures

$$$$

M. F.

C6H11NS

Suppliers	Catalog Number
Alfa Aesar	L20071

Database

Data ID

M. W.

129.22324

CAS

737001-02-4

Similarity

N/A

ID: 302652

[(1R)-1-isothiocyanatopropyl]benzene

$$$$

M. F.

C10H11NS

Suppliers	Catalog Number
Alfa Aesar	L20072

Database

Data ID

M. W.

177.26604

CAS

737001-04-6

Similarity

N/A

ID: 302653

(3S)-3-methyl-1-(triphenylmethyl)piperazine

$$$$

M. F.

C24H26N2

Suppliers	Catalog Number
Alfa Aesar	L20078
A&J Pharmtech	AJA-O15807

Database

Data ID

M. W.

342.47664

CAS

313657-75-9

Similarity

N/A

ID: 302654

tributyl(propa-1,2-dien-1-yl)stannane

$$$$

M. F.

C15H30Sn

Suppliers	Catalog Number
Alfa Aesar	L20121

Database

Data ID

M. W.

329.0997

CAS

53915-69-8

Similarity

N/A

ID: 302655

but-3-en-1-amine

$$$$

M. F.

C4H9N

Suppliers	Catalog Number
Alfa Aesar	L20157
A&J Pharmtech	AJA-O34894

Database

Data ID

M. W.

71.12096

CAS

2524-49-4

Similarity

N/A

ID: 302656

2,5-diazabicyclo[2.2.1]heptane-2,5-diium dibromide

$$$$

M. F.

C5H12Br2N2

Suppliers	Catalog Number
Alfa Aesar	L20170

Database

Data ID

M. W.

259.97018

CAS

132747-20-7

Similarity

N/A

ID: 302657

[4-(4-fluorophenoxy)phenyl]methanaminium chloride

$$$$

M. F.

C13H13ClFNO

Suppliers	Catalog Number
Alfa Aesar	L20181

Database

Data ID

M. W.

253.6998232

CAS

568565-86-6

Similarity

N/A

ID: 302658

4-(hydroxymethyl)-1H-imidazol-1-ium chloride

$$$$

M. F.

C4H6ClN2O

Suppliers	Catalog Number
Alfa Aesar	L20182

Database

Data ID

M. W.

133.55624

CAS

32673-41-9

Similarity

N/A

ID: 302659

tributyl(2-methylprop-2-en-1-yl)stannane

$$$$

M. F.

C16H34Sn

Suppliers	Catalog Number
Alfa Aesar	L20186

Database

Data ID

M. W.

345.14216

CAS

67883-62-9

Similarity

N/A

ID: 302660

(2,3,4,6-tetrafluorophenyl)methanaminium chloride

$$$$

M. F.

C7H6ClF4N

Suppliers	Catalog Number
Alfa Aesar	L20207

Database

Data ID

M. W.

215.5758528

CAS

Similarity

N/A

ID: 302661

(4S)-4-tert-butyl-1,3-oxazolidine-2,5-dione

$$$$

M. F.

C7H11NO3

Suppliers	Catalog Number
Alfa Aesar	L20222
A&J Pharmtech	AJA-O12991 AJA-O11266

Database

Data ID

M. W.

157.16714

CAS

62965-56-4

Similarity

N/A

ID: 302662

({[(1S,2S)-2-isocyanatocyclohexyl]oxy}methyl)benzene

$$$$

M. F.

C14H17NO2

Suppliers	Catalog Number
Alfa Aesar	L20223

Database

Data ID

M. W.

231.29028

CAS

361392-21-4

Similarity

N/A

ID: 302663

({[(1S,2S)-2-isocyanatocyclopentyl]oxy}methyl)benzene

$$$$

M. F.

C13H15NO2

Suppliers	Catalog Number
Alfa Aesar	L20224

Database

Data ID

M. W.

217.2637

CAS

737001-14-8

Similarity

N/A

ID: 302664

({[(1R,2R)-2-isocyanatocyclopentyl]oxy}methyl)benzene

$$$$

M. F.

C13H15NO2

Suppliers	Catalog Number
Alfa Aesar	L20225

Database

Data ID

M. W.

217.2637

CAS

745783-70-4

Similarity

N/A

ID: 302665

1-chloro-4-[(1R)-1-isocyanatoethyl]benzene

$$$$

M. F.

C9H8ClNO

Suppliers	Catalog Number
Alfa Aesar	L20226

Database

Data ID

M. W.

181.61892

CAS

745783-71-5

Similarity

N/A

ID: 302666

1-chloro-4-[(1S)-1-isocyanatoethyl]benzene

$$$$

M. F.

C9H8ClNO

Suppliers	Catalog Number
Alfa Aesar	L20227

Database

Data ID

M. W.

181.61892

CAS

745783-72-6

Similarity

N/A

ID: 302667

[(1R)-1-isocyanatoethyl]cyclohexane

$$$$

M. F.

C9H15NO

Suppliers	Catalog Number
Alfa Aesar	L20228

Database

Data ID

M. W.

153.2215

CAS

93470-26-9

Similarity

N/A

ID: 302668

[(1S)-1-isocyanatoethyl]cyclohexane

$$$$

M. F.

C9H15NO

Suppliers	Catalog Number
Alfa Aesar	L20229

Database

Data ID

M. W.

153.2215

CAS

93470-27-0

Similarity

N/A

ID: 302669

1-fluoro-4-[(1R)-1-isocyanatoethyl]benzene

$$$$

M. F.

C9H8FNO

Suppliers	Catalog Number
Alfa Aesar	L20230

Database

Data ID

M. W.

165.1643232

CAS

745783-73-7

Similarity

N/A

ID: 302670

1-fluoro-4-[(1S)-1-isocyanatoethyl]benzene

$$$$

M. F.

C9H8FNO

Suppliers	Catalog Number
Alfa Aesar	L20231

Database

Data ID

M. W.

165.1643232

CAS

745783-74-8

Similarity

N/A

ID: 302671

(2R)-2-isocyanatoheptane

$$$$

M. F.

C8H15NO

Suppliers	Catalog Number
Alfa Aesar	L20232

Database

Data ID

M. W.

141.2108

CAS

745783-75-9

Similarity

N/A

ID: 302672

(2R)-2-isocyanatohexane

$$$$

M. F.

C7H13NO

Suppliers	Catalog Number
Alfa Aesar	L20234

Database

Data ID

M. W.

127.18422

CAS

745783-77-1

Similarity

N/A

ID: 302673

(2S)-2-isocyanatohexane

$$$$

M. F.

C7H13NO

Suppliers	Catalog Number
Alfa Aesar	L20235

Database

Data ID

M. W.

127.18422

CAS

745783-78-2

Similarity

N/A

ID: 302674

(2R)-2-isocyanatononane

$$$$

M. F.

C10H19NO

Suppliers	Catalog Number
Alfa Aesar	L20236

Database

Data ID

M. W.

169.26396

CAS

745783-79-3

Similarity

N/A

ID: 302675

(1R)-1-isocyanato-2,3-dihydro-1H-indene

$$$$

M. F.

C10H9NO

Suppliers	Catalog Number
Alfa Aesar	L20237

Database

Data ID

M. W.

159.18456

CAS

745783-80-6

Similarity

N/A

ID: 302676

1-[(1R)-1-isocyanatoethyl]-4-methoxybenzene

$$$$

M. F.

C10H11NO2

Suppliers	Catalog Number
Alfa Aesar	L20239

Database

Data ID

M. W.

177.19984

CAS

745783-83-9

Similarity

N/A

ID: 302677

1-[(1S)-1-isocyanatoethyl]-4-methoxybenzene

$$$$

M. F.

C10H11NO2

Suppliers	Catalog Number
Alfa Aesar	L20240

Database

Data ID

M. W.

177.19984

CAS

745783-83-9

Similarity

N/A

ID: 302678

(2R)-2-isocyanato-3-methylbutane

$$$$

M. F.

C6H11NO

Suppliers	Catalog Number
Alfa Aesar	L20241

Database

Data ID

M. W.

113.15764

CAS

745783-84-0

Similarity

N/A

ID: 302679

(2S)-2-isocyanatononane

$$$$

M. F.

C10H19NO

Suppliers	Catalog Number
Alfa Aesar	L20243

Database

Data ID

M. W.

169.26396

CAS

745783-85-1

Similarity

N/A

ID: 302680

(2R)-2-isocyanatooctane

$$$$

M. F.

C9H17NO

Suppliers	Catalog Number
Alfa Aesar	L20244

Database

Data ID

M. W.

155.23738

CAS

745783-86-2

Similarity

N/A

ID: 302681

(2S)-2-isocyanatooctane

$$$$

M. F.

C9H17NO

Suppliers	Catalog Number
Alfa Aesar	L20245

Database

Data ID

M. W.

155.23738

CAS

745783-87-3

Similarity

N/A

ID: 302682

[(1S)-1-isocyanatopropyl]benzene

$$$$

M. F.

C10H11NO

Suppliers	Catalog Number
Alfa Aesar	L20246

Database

Data ID

M. W.

161.20044

CAS

164033-12-9

Similarity

N/A

ID: 302683

naphthalene-1,4-dicarbonitrile

$$$$

M. F.

C12H6N2

Suppliers	Catalog Number
Alfa Aesar	L20248
A&J Pharmtech	AJA-O10468

Database

Data ID

M. W.

178.18944

CAS

3029-30-9

Similarity

N/A

ID: 302684

cerium(3+) ion tritrifluoromethanesulfonate

$$$$

M. F.

C3CeF9O9S3

Suppliers	Catalog Number
Alfa Aesar	L20251

Database

Data ID

M. W.

587.3233288

CAS

76089-77-5

Similarity

N/A

ID: 302685

4-hydroxyoxolan-2-one

$$$$

M. F.

C4H6O3

Suppliers	Catalog Number
Alfa Aesar	L20257

Database

Data ID

M. W.

102.08864

CAS

5469-16-9

Similarity

N/A

ID: 302686

({[(1R,2R)-2-isothiocyanatocyclohexyl]oxy}methyl)benzene

$$$$

M. F.

C14H17NOS

Suppliers	Catalog Number
Alfa Aesar	L20316

Database

Data ID

M. W.

247.35588

CAS

745783-98-6

Similarity

N/A

ID: 302687

(2S)-2-isothiocyanato-3-methylbutane

$$$$

M. F.

C6H11NS

Suppliers	Catalog Number
Alfa Aesar	L20317

Database

Data ID

M. W.

129.22324

CAS

745783-99-7

Similarity

N/A

ID: 302688

[(1S)-1-isothiocyanatopropyl]benzene

$$$$

M. F.

C10H11NS

Suppliers	Catalog Number
Alfa Aesar	L20318

Database

Data ID

M. W.

177.26604

CAS

745784-00-3

Similarity

N/A

ID: 302689

1-bromo-4-[(1R)-1-isothiocyanatoethyl]benzene

$$$$

M. F.

C9H8BrNS

Suppliers	Catalog Number
Alfa Aesar	L20319

Database

Data ID

M. W.

242.13552

CAS

745784-01-4

Similarity

N/A

ID: 302690

1-bromo-4-[(1S)-1-isothiocyanatoethyl]benzene

$$$$

M. F.

C9H8BrNS

Suppliers	Catalog Number
Alfa Aesar	L20320

Database

Data ID

M. W.

242.13552

CAS

745784-02-5

Similarity

N/A

ID: 302691

1-bromo-4-[(1S)-1-isocyanatoethyl]benzene

$$$$

M. F.

C9H8BrNO

Suppliers	Catalog Number
Alfa Aesar	L20322

Database

Data ID

M. W.

226.06992

CAS

149552-52-3

Similarity

N/A

ID: 302692

(2-bromoquinolin-3-yl)boronic acid

$$$$

M. F.

C9H7BBrNO2

Suppliers	Catalog Number
Alfa Aesar	L20327
A&J Pharmtech	AJA-O32574

Database

Data ID

M. W.

251.87238

CAS

745784-05-8

Similarity

N/A

ID: 302693

1-[(1R)-1-isocyanatoethyl]-3-methoxybenzene

$$$$

M. F.

C10H11NO2

Suppliers	Catalog Number
Alfa Aesar	L20330

Database

Data ID

M. W.

177.19984

CAS

745784-07-0

Similarity

N/A

ID: 302694

1-[(1S)-1-isocyanatoethyl]-3-methoxybenzene

$$$$

M. F.

C10H11NO2

Suppliers	Catalog Number
Alfa Aesar	L20331

Database

Data ID

M. W.

177.19984

CAS

745784-08-1

Similarity

N/A

ID: 302695

({[(1R,2R)-2-isocyanatocyclohexyl]oxy}methyl)benzene

$$$$

M. F.

C14H17NO2

Suppliers	Catalog Number
Alfa Aesar	L20353

Database

Data ID

M. W.

231.29028

CAS

745784-13-8

Similarity

N/A

ID: 302696

[(1R)-1-isocyanatopropyl]benzene

$$$$

M. F.

C10H11NO

Suppliers	Catalog Number
Alfa Aesar	L20355

Database

Data ID

M. W.

161.20044

CAS

164033-11-8

Similarity

N/A

ID: 302697

1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene

$$$$

M. F.

C10H11NOS

Suppliers	Catalog Number
Alfa Aesar	L20356

Database

Data ID

M. W.

193.26544

CAS

749261-39-0

Similarity

N/A

ID: 302698

1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene

$$$$

M. F.

C10H11NOS

Suppliers	Catalog Number
Alfa Aesar	L20357

Database

Data ID

M. W.

193.26544

CAS

749261-40-3

Similarity

N/A

ID: 302699

ethyl 2-(3-formylphenoxy)acetate

$$$$

M. F.

C11H12O4

Suppliers	Catalog Number
Alfa Aesar	L20399

Database

Data ID

M. W.

208.21058

CAS

51264-68-7

Similarity

N/A

ID: 302700

2-methyl-5-phenylthiophene

$$$$

M. F.

C11H10S

Suppliers	Catalog Number
Alfa Aesar	L20420

Database

Data ID

M. W.

174.2621

CAS

5069-26-1

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