Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C8H11NS

Suppliers	Catalog Number
Maybridge	KM09736
Apollo Scientific	OR0657

Database	Data ID
PubChem	2736981

M. W.

153.24464

CAS

56004-83-2

Similarity

N/A

ID: 74202

1-isocyanato-2-(methylsulfanyl)benzene

$$$$ Data

M. F.

C8H7NOS

Suppliers	Catalog Number
Sigma Aldrich	478806
Maybridge	KM09721
Apollo Scientific	OR0658

Database	Data ID
PubChem	2736989

M. W.

165.21228

CAS

52260-30-7

Similarity

N/A

ID: 74203

1-isocyanato-3-(methylsulfanyl)benzene

$$$$ Data

M. F.

C8H7NOS

Suppliers	Catalog Number
Sigma Aldrich	478814
Alfa Aesar	L12008
Apollo Scientific	OR0659

Database	Data ID
PubChem	141418

M. W.

165.21228

CAS

28479-19-8

Similarity

N/A

ID: 74204

3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine

$$$$ Data

M. F.

C11H11N5

Suppliers	Catalog Number
Apollo Scientific	OR0660T
TRC	A606600

Database	Data ID
PubChem	62275

M. W.

213.23854

CAS

77500-04-0

Similarity

N/A

ID: 74205

6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-ol

$$$$ Data

M. F.

C6H6N4O

Suppliers	Catalog Number
Apollo Scientific	OR0661

Database	Data ID
PubChem	87709

M. W.

150.13804

CAS

Similarity

N/A

ID: 74206

N-[2-(morpholin-4-yl)ethyl]aniline

$$$$ Data

M. F.

C12H18N2O

Suppliers	Catalog Number
Apollo Scientific	OR0663
Enamine	EN300-60704

Database	Data ID
PubChem	2737013

M. W.

206.28412

CAS

Similarity

N/A

ID: 74207

6-(morpholin-4-yl)pyridine-3-carbonitrile

$$$$ Data

M. F.

C10H11N3O

Suppliers	Catalog Number
Apollo Scientific	OR0665
Enamine	EN300-25625

Database	Data ID
PubChem	2737021

M. W.

189.21384

CAS

259683-28-8

Similarity

N/A

ID: 74208

3-(morpholin-4-yl)-4-(pyrrolidin-1-yl)cyclobut-3-ene-1,2-dione

$$$$ Data

M. F.

C12H16N2O3

Suppliers	Catalog Number
Apollo Scientific	OR0666

Database	Data ID
PubChem	2737022

M. W.

236.26704

CAS

Similarity

N/A

ID: 74209

N'-hydroxy-2-(naphthalen-1-yl)ethanimidamide

$$$$ Data

M. F.

C12H12N2O

Suppliers	Catalog Number
Apollo Scientific	OR0667

Database	Data ID
PubChem	9580380

M. W.

200.23648

CAS

Similarity

N/A

ID: 74210

2-(naphthalen-2-yl)-1H-indole

$$$$ Data

M. F.

C18H13N

Suppliers	Catalog Number
Alfa Aesar	B20434
Apollo Scientific	OR0668

Database	Data ID
PubChem	265232

M. W.

243.30252

CAS

23746-81-8

Similarity

N/A

ID: 74211

2-(naphthalen-2-yl)-1H-indole-3-carbaldehyde

$$$$ Data

M. F.

C19H13NO

Suppliers	Catalog Number
Apollo Scientific	OR0669

Database	Data ID
PubChem	623074

M. W.

271.31262

CAS

Similarity

N/A

ID: 74212

2-[(naphthalen-1-ylmethyl)sulfanyl]acetic acid

$$$$ Data

M. F.

C13H12O2S

Suppliers	Catalog Number
Apollo Scientific	OR0670

Database	Data ID
PubChem	270324

M. W.

232.29818

CAS

5254-92-2

Similarity

N/A

ID: 74213

3,8-dimethyl(2-¹³C)-3H-imidazo[4,5-f]quinoxalin-2-amine

$$$$ Data

M. F.

C11H11N5

Suppliers	Catalog Number
Apollo Scientific	OR0670T
TRC	A606700

Database	Data ID
PubChem	45038124

M. W.

214.23119484

CAS

209977-58-2

Similarity

N/A

ID: 74214

2-(naphthalen-2-yl)-3-(2-nitroethenyl)-1H-indole

$$$$ Data

M. F.

C20H14N2O2

Suppliers	Catalog Number
Maybridge	RDR01166
Apollo Scientific	OR0671

Database	Data ID
PubChem	5702858

M. W.

314.33736

CAS

94464-02-5

Similarity

N/A

ID: 74215

2-[(naphthalen-1-ylmethyl)sulfanyl]acetohydrazide

$$$$ Data

M. F.

C13H14N2OS

Suppliers	Catalog Number
Apollo Scientific	OR0672

Database	Data ID
PubChem	2737033

M. W.

246.32806

CAS

Similarity

N/A

ID: 74216

5-(3-bromophenyl)-1H-pyrazole

$$$$ Data More

M. F.

C9H7BrN2

Suppliers	Catalog Number
Sigma Aldrich	678805 717878
Alfa Aesar	H50438
Maybridge	CC31710

Database	Data ID
PubChem	2735613

M. W.

223.06928

CAS

948294-12-0

Similarity

N/A

ID: 74217

5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole-2-thiol

$$$$ Data

M. F.

C6H3N3O3S2

Suppliers	Catalog Number
Maybridge	BTB13666
Apollo Scientific	OR0674

Database	Data ID
PubChem	2737054

M. W.

229.23632

CAS

16865-27-3

Similarity

N/A

ID: 74218

2-amino-1-(4-nitrophenyl)ethan-1-one

$$$$ Data

M. F.

C8H8N2O3

Suppliers	Catalog Number
Apollo Scientific	OR0675

Database	Data ID
PubChem	408542

M. W.

180.16072

CAS

Similarity

N/A

ID: 74219

2-(4-nitrophenyl)-2,3-dihydro-1H-indene-1,3-dione

$$$$ Data

M. F.

C15H9NO4

Suppliers	Catalog Number
Apollo Scientific	OR0680

Database	Data ID
PubChem	677845

M. W.

267.23626

CAS

Similarity

N/A

ID: 74220

1-(2-nitrophenyl)piperidine

$$$$ Data

M. F.

C11H14N2O2

Suppliers	Catalog Number
Alfa Aesar	B25116
Apollo Scientific	OR0681

Database	Data ID
PubChem	225457

M. W.

206.24106

CAS

15822-77-2

Similarity

N/A

ID: 74221

3-[3-nitro-4-(piperidin-1-yl)phenyl]prop-2-enoic acid

$$$$ Data

M. F.

C14H16N2O4

Suppliers	Catalog Number
Apollo Scientific	OR0684

Database	Data ID
PubChem	5702861

M. W.

276.28784

CAS

Similarity

N/A

ID: 74222

N-(2-nitro-4-propylphenyl)acetamide

$$$$ Data

M. F.

C11H14N2O3

Suppliers	Catalog Number
Maybridge	TL00862
Apollo Scientific	OR0685

Database	Data ID
PubChem	2737083

M. W.

222.24046

CAS

99841-36-8

Similarity

N/A

ID: 74223

8-(²H₃)methyl-3-methyl-3H-imidazo[4,5-f]quinoxalin-2-amine

$$$$ Data

M. F.

C11H11N5

Suppliers	Catalog Number
Apollo Scientific	OR0685T

Database	Data ID
PubChem	71299266

M. W.

213.23854

CAS

Similarity

N/A

ID: 74224

2-nitro-4-propylaniline

$$$$ Data

M. F.

C9H12N2O2

Suppliers	Catalog Number
Apollo Scientific	OR0686

Database	Data ID
PubChem	2737085

M. W.

180.20378

CAS

Similarity

N/A

ID: 74225

1-nitro-3-propylbenzene

$$$$ Data

M. F.

C9H11NO2

Suppliers	Catalog Number
Apollo Scientific	OR0687

Database	Data ID
PubChem	585839

M. W.

165.18914

CAS

Similarity

N/A

ID: 74226

6-nitrospiro[1,3-benzodiazole-2,1'-cyclopentane]-1,3-diium-1,3-bis(olate)

$$$$ Data

M. F.

C11H11N3O4

Suppliers	Catalog Number
Apollo Scientific	OR0690

Database	Data ID
PubChem	2737094

M. W.

249.22274

CAS

Similarity

N/A

ID: 74227

10H-[1,2,5]oxadiazolo[3,4-a]carbazole

$$$$ Data

M. F.

C12H7N3O

Suppliers	Catalog Number
Apollo Scientific	OR0691

Database	Data ID
PubChem	2737100

M. W.

209.20348

CAS

Similarity

N/A

ID: 74228

[1,2,5]oxadiazolo[3,4-f]cinnoline

$$$$ Data

M. F.

C8H4N4O

Suppliers	Catalog Number
Apollo Scientific	OR0692

Database	Data ID
PubChem	598966

M. W.

172.14356

CAS

Similarity

N/A

ID: 74229

(2E,5E)-4-oxohepta-2,5-dienedioic acid

$$$$ Data

M. F.

C7H6O5

Suppliers	Catalog Number
Maybridge	BTB14323
Apollo Scientific	OR0693

Database	Data ID
PubChem	5702864

M. W.

170.11954

CAS

34911-62-1

Similarity

N/A

ID: 74230

1,1,3,3,5-pentamethyl cyclohexane-1,1,3,3,5-pentacarboxylate

$$$$ Data

M. F.

C16H22O10

Suppliers	Catalog Number
Apollo Scientific	OR0695

Database	Data ID
PubChem	2737109

M. W.

374.33988

CAS

Similarity

N/A

ID: 74231

5-(4-pentylphenyl)-4H-1,2,4-triazole-3-thiol

$$$$ Data

M. F.

C13H17N3S

Suppliers	Catalog Number
Apollo Scientific	OR0696

Database	Data ID
PubChem	2737110

M. W.

247.35918

CAS

Similarity

N/A

ID: 74232

3-(pentylsulfanyl)-4H-1,2,4-triazole

$$$$ Data

M. F.

C7H13N3S

Suppliers	Catalog Number
Maybridge	RJC03578
Apollo Scientific	OR0697

Database	Data ID
PubChem	2737118

M. W.

171.26322

CAS

71705-07-2

Similarity

N/A

ID: 74233

(2-bromoethoxy)benzene

$$$$ Data More

M. F.

C8H9BrO

Suppliers	Catalog Number
Sigma Aldrich	B75506
MP Biomedicals	05221322 05201753
Alfa Aesar	B21087

Database	Data ID
PubChem	68526

M. W.

201.06046

CAS

589-10-6

Similarity

N/A

ID: 74234

4-phenoxyphenol

$$$$ Data More

M. F.

C12H10O2

Suppliers	Catalog Number
Sigma Aldrich	230669 77760
Alfa Aesar	A18489
Maybridge	BTB14064

Database	Data ID
PubChem	13254

M. W.

186.2066

CAS

831-82-3

Similarity

N/A

ID: 74235

2,3-dichloro-N,N-dimethylaniline

$$$$ Data

M. F.

C8H9Cl2N

Suppliers	Catalog Number
Apollo Scientific	OR0703

Database	Data ID
PubChem	2735981

M. W.

190.06976

CAS

Similarity

N/A

ID: 74236

phenyl 3,5-dibromo-2-hydroxybenzoate

$$$$ Data

M. F.

C13H8Br2O3

Suppliers	Catalog Number
Apollo Scientific	OR0704

Database	Data ID
PubChem	2737128

M. W.

372.00882

CAS

Similarity

N/A

ID: 74237

8-phenyl-4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium-3-olate

$$$$ Data

M. F.

C14H10N4O2

Suppliers	Catalog Number
Apollo Scientific	OR0705

Database	Data ID
PubChem	2737129

M. W.

266.2548

CAS

Similarity

N/A

ID: 74238

8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnoline

$$$$ Data

M. F.

C14H8N4O

Suppliers	Catalog Number
Apollo Scientific	OR0708

Database	Data ID
PubChem	2837747

M. W.

248.23952

CAS

Similarity

N/A

ID: 74239

6-(benzenesulfonyl)pyridine-3-carbonitrile

$$$$ Data

M. F.

C12H8N2O2S

Suppliers	Catalog Number
Apollo Scientific	OR0709

Database	Data ID
PubChem	2737164

M. W.

244.26912

CAS

Similarity

N/A

ID: 74240

1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane

$$$$ Data

M. F.

C13H16N4S

Suppliers	Catalog Number
Maybridge	AW00426
Apollo Scientific	OR0710

Database	Data ID
PubChem	2737169

M. W.

260.35794

CAS

306934-71-4

Similarity

N/A

ID: 74241

2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile

$$$$ Data

M. F.

C11H8N2S

Suppliers	Catalog Number
Apollo Scientific	OR0711
Life Chemicals	F0848-0153
Enamine	EN300-11757

Database	Data ID
PubChem	704539

M. W.

200.25962

CAS

41381-89-9

Similarity

N/A

ID: 74242

6-(phenylsulfanyl)pyridine-3-carbonitrile

$$$$ Data

M. F.

C12H8N2S

Suppliers	Catalog Number
Apollo Scientific	OR0712

Database	Data ID
PubChem	2737173

M. W.

212.27032

CAS

Similarity

N/A

ID: 74243

4-(piperazin-1-yl)-1H-indole dihydrochloride

$$$$ Data

M. F.

C12H17Cl2N3

Suppliers	Catalog Number
Apollo Scientific	OR0713

Database	Data ID
PubChem	42614438

M. W.

274.18948

CAS

Similarity

N/A

ID: 74244

2-(1H-imidazol-1-yl)benzoic acid

$$$$ Data

M. F.

C10H8N2O2

Suppliers	Catalog Number
Maybridge	CC32701
Apollo Scientific	OR0715

Database	Data ID
PubChem	2795545

M. W.

188.18272

CAS

159589-67-0

Similarity

N/A

ID: 74245

[3-(morpholin-4-yl)phenyl]methanamine

$$$$ Data

M. F.

C11H16N2O

Suppliers	Catalog Number
Maybridge	CC33813
Apollo Scientific	OR0717

Database	Data ID
PubChem	2795550

M. W.

192.25754

CAS

625470-29-3

Similarity

N/A

ID: 74246

N-(4-propylphenyl)acetamide

$$$$ Data

M. F.

C11H15NO

Suppliers	Catalog Number
Apollo Scientific	OR0719

Database	Data ID
PubChem	2737220

M. W.

177.2429

CAS

Similarity

N/A

ID: 74247

N-[1-(4-propylphenyl)ethylidene]hydroxylamine

$$$$ Data

M. F.

C11H15NO

Suppliers	Catalog Number
Maybridge	TL00858
Apollo Scientific	OR0721

Database	Data ID
PubChem	5702868

M. W.

177.2429

CAS

64128-26-3

Similarity

N/A

ID: 74248

5-(propylsulfanyl)-1,3,4-thiadiazole-2-thiol

$$$$ Data

M. F.

C5H8N2S3

Suppliers	Catalog Number
Maybridge	JFD03132
Apollo Scientific	OR0724

Database	Data ID
PubChem	1873397

M. W.

192.32542

CAS

19921-88-1

Similarity

N/A

ID: 74249

3-(propylsulfanyl)-4H-1,2,4-triazole

$$$$ Data

M. F.

C5H9N3S

Suppliers	Catalog Number
Apollo Scientific	OR0725

Database	Data ID
PubChem	2737229

M. W.

143.21006

CAS

Similarity

N/A

ID: 74250

2-chloro-N-(prop-2-yn-1-yl)acetamide

$$$$ Data

M. F.

C5H6ClNO

Suppliers	Catalog Number
Apollo Scientific	OR0726
Enamine	EN300-23138

Database	Data ID
PubChem	565844

M. W.

131.56024

CAS

7458-03-9

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