Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C8H9N3O3

Suppliers	Catalog Number
Matrix Scientific	057142

Database	Data ID
PubChem	4427604

M. W.

195.17536

CAS

Similarity

N/A

ID: 52502

2-methyl-3-nitrobenzonitrile

$$$$ Data

M. F.

C8H6N2O2

Suppliers	Catalog Number
Matrix Scientific	057143

Database	Data ID
PubChem	12553822

M. W.

162.14544

CAS

71516-35-3

Similarity

N/A

ID: 52503

1-isothiocyanato-4-methyl-2-nitrobenzene

$$$$ Data

M. F.

C8H6N2O2S

Suppliers	Catalog Number
Matrix Scientific	057144
Apollo Scientific	OR28940

Database	Data ID
PubChem	140258

M. W.

194.21044

CAS

17614-74-3

Similarity

N/A

ID: 52504

4-methyl-3-nitrobenzene-1-carbothioamide

$$$$ Data

M. F.

C8H8N2O2S

Suppliers	Catalog Number
Alfa Aesar	H54709
Matrix Scientific	057145

Database	Data ID
PubChem	45040726

M. W.

196.22632

CAS

Similarity

N/A

ID: 52505

3-amino-1-(4-methylbenzenesulfonyl)urea hydrochloride

$$$$ Data

M. F.

C8H12ClN3O3S

Suppliers	Catalog Number
Matrix Scientific	057146

Database	Data ID
PubChem	2760129

M. W.

265.71718

CAS

206761-77-5

Similarity

N/A

ID: 52506

(4-methylphenyl)urea

$$$$ Data

M. F.

C8H10N2O

Suppliers	Catalog Number
Alfa Aesar	A11150
Matrix Scientific	057147

Database	Data ID
PubChem	12148

M. W.

150.1778

CAS

622-51-5

Similarity

N/A

ID: 52507

2-methyl-2,3-dihydro-1H-isoindole-1,3-dione

$$$$ Data More

M. F.

C9H7NO2

Suppliers	Catalog Number
Sigma Aldrich	407992
Alfa Aesar	L08991
Matrix Scientific	057148

Database	Data ID
PubChem	11074

M. W.

161.15738

CAS

550-44-7

Similarity

N/A

ID: 52508

4-(4-methanesulfonylphenyl)-4-oxobutanoic acid

$$$$ Data

M. F.

C11H12O5S

Suppliers	Catalog Number
Alfa Aesar	L12750
Matrix Scientific	057149

Database	Data ID
PubChem	603015

M. W.

256.27498

CAS

7028-79-7

Similarity

N/A

ID: 52509

({[4-(methylsulfanyl)phenyl]methyl}sulfanyl)carbonitrile

$$$$ Data

M. F.

C9H9NS2

Suppliers	Catalog Number
Matrix Scientific	057150

Database	Data ID
PubChem	45040727

M. W.

195.30446

CAS

Similarity

N/A

ID: 52510

1-amino-3-methylthiourea

$$$$ Data More

M. F.

C2H7N3S

Suppliers	Catalog Number
Sigma Aldrich	130060
MP Biomedicals	05202163
Alfa Aesar	B21138

Database	Data ID
PubChem	2723853

M. W.

105.16208

CAS

6610-29-3

Similarity

N/A

ID: 52511

methylthiourea

$$$$ Data More

M. F.

C2H6N2S

Suppliers	Catalog Number
Sigma Aldrich	M0520 M84607 69350
MP Biomedicals	05216794
Alfa Aesar	A10437

Database	Data ID
PubChem	2723704

M. W.

90.14744

CAS

598-52-7

Similarity

N/A

ID: 52512

methyl 2-methylbenzoate

$$$$ Data More

M. F.

C9H10O2

Suppliers	Catalog Number
Sigma Aldrich	259985
Alfa Aesar	A15695
Matrix Scientific	057154

Database	Data ID
PubChem	33094

M. W.

150.1745

CAS

89-71-4

Similarity

N/A

ID: 52513

morpholine-4-carbothioamide

$$$$ Data

M. F.

C5H10N2OS

Suppliers	Catalog Number
Matrix Scientific	057155
Maybridge	RB00140
Enamine	EN300-06731

Database	Data ID
PubChem	2393544

M. W.

146.2107

CAS

14294-10-1

Similarity

N/A

ID: 52514

(naphthalen-1-yl)thiourea

$$$$ Data More

M. F.

C11H10N2S

Suppliers	Catalog Number
Sigma Aldrich	45328
MP Biomedicals	05216237
Alfa Aesar	A19024

Database	Data ID
Wikipedia	Alpha-Naphthylthiourea
PubChem	736366

M. W.

202.2755

CAS

86-88-4

Similarity

N/A

ID: 52515

2-amino-5-nitrobenzoic acid

$$$$ Data More

M. F.

C7H6N2O4

Suppliers	Catalog Number
Sigma Aldrich	340693 382116 08845
Alfa Aesar	A10426
Matrix Scientific	057157

Database	Data ID
PubChem	12032

M. W.

182.13354

CAS

616-79-5

Similarity

N/A

ID: 52516

2-nitrobenzohydrazide

$$$$ Data More

M. F.

C7H7N3O3

Suppliers	Catalog Number
Sigma Aldrich	259632
Alfa Aesar	B21330
Matrix Scientific	057158

Database	Data ID
PubChem	3781218

M. W.

181.14878

CAS

606-26-8

Similarity

N/A

ID: 52517

3-nitrobenzohydrazide

$$$$ Data More

M. F.

C7H7N3O3

Suppliers	Catalog Number
MP Biomedicals	05204458
Alfa Aesar	B20800
Matrix Scientific	057159

Database	Data ID
PubChem	3291498

M. W.

181.14878

CAS

618-94-0

Similarity

N/A

ID: 52518

4-nitrobenzohydrazide

$$$$ Data More

M. F.

C7H7N3O3

Suppliers	Catalog Number
Sigma Aldrich	259640
MP Biomedicals	05216386
Alfa Aesar	A18016

Database	Data ID
PubChem	3693744

M. W.

181.14878

CAS

636-97-5

Similarity

N/A

ID: 52519

15-nitro-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine

$$$$ Data More

M. F.

C14H19NO7

Suppliers	Catalog Number
Sigma Aldrich	341878 72880
Alfa Aesar	A16225
Matrix Scientific	057161

Database	Data ID
PubChem	143747

M. W.

313.30316

CAS

60835-69-0

Similarity

N/A

ID: 52520

1-isothiocyanato-3-nitrobenzene

$$$$ Data

M. F.

C7H4N2O2S

Suppliers	Catalog Number
Sigma Aldrich	487376
Alfa Aesar	L11335
Matrix Scientific	057162

Database	Data ID
PubChem	19050

M. W.

180.18386

CAS

3529-82-6

Similarity

N/A

ID: 52521

(4-nitrophenyl)thiourea

$$$$ Data More

M. F.

C7H7N3O2S

Suppliers	Catalog Number
Sigma Aldrich	199370
Alfa Aesar	L09331
Matrix Scientific	057163

Database	Data ID
PubChem	2760234

M. W.

197.21438

CAS

3696-22-8

Similarity

N/A

ID: 52522

nonanal

$$$$ Data More

M. F.

C9H18O

Suppliers	Catalog Number
Sigma Aldrich	N30803 W278203 76310 (more...)
MP Biomedicals	05207969
Alfa Aesar	A15908

Database	Data ID
Wikipedia	Nonanal
PubChem	31289

M. W.

142.23862

CAS

124-19-6

Similarity

N/A

ID: 52523

3-(nonylamino)propanenitrile

$$$$ Data

M. F.

C12H24N2

Suppliers	Catalog Number
Matrix Scientific	057165

Database	Data ID
PubChem	2760243

M. W.

196.33236

CAS

91564-96-4

Similarity

N/A

ID: 52524

1-isothiocyanatooctadecane

$$$$ Data

M. F.

C19H37NS

Suppliers	Catalog Number
MP Biomedicals	05202966
Matrix Scientific	057166

Database	Data ID
PubChem	76140

M. W.

311.56878

CAS

2877-26-1

Similarity

N/A

ID: 52525

4-(4-carboxyphenoxy)benzoic acid

$$$$ Data More

M. F.

C14H10O5

Suppliers	Catalog Number
Sigma Aldrich	364762
Alfa Aesar	L15651
Matrix Scientific	057167

Database	Data ID
PubChem	75183

M. W.

258.2262

CAS

2215-89-6

Similarity

N/A

ID: 52526

2-(pentamethylphenyl)acetonitrile

$$$$ Data

M. F.

C13H17N

Suppliers	Catalog Number
Alfa Aesar	A13523
Matrix Scientific	057168

Database	Data ID
PubChem	141915

M. W.

187.28078

CAS

34688-70-5

Similarity

N/A

ID: 52527

4-pentylphenol

$$$$ Data

M. F.

C11H16O

Suppliers	Catalog Number
Sigma Aldrich	77102
Alfa Aesar	A11514
Matrix Scientific	057169

Database	Data ID
PubChem	26975

M. W.

164.24414

CAS

14938-35-3

Similarity

N/A

ID: 52528

3-amino-1-(1-phenylethyl)thiourea

$$$$ Data

M. F.

C9H13N3S

Suppliers	Catalog Number
Matrix Scientific	057170

Database	Data ID
PubChem	12386369

M. W.

195.28462

CAS

21198-23-2

Similarity

N/A

ID: 52529

4-phenoxybenzoic acid

$$$$ Data More

M. F.

C13H10O3

Suppliers	Catalog Number
Sigma Aldrich	246182
Alfa Aesar	A17998
Matrix Scientific	057171

Database	Data ID
PubChem	75182

M. W.

214.2167

CAS

2215-77-2

Similarity

N/A

ID: 52530

1-(isothiocyanatomethyl)-4-phenoxybenzene

$$$$ Data

M. F.

C14H11NOS

Suppliers	Catalog Number
Matrix Scientific	057172

Database	Data ID
PubChem	24946388

M. W.

241.30824

CAS

Similarity

N/A

ID: 52531

3-(2-phenoxyphenyl)propanoic acid

$$$$ Data

M. F.

C15H14O3

Suppliers	Catalog Number
Matrix Scientific	057173
Key Organics	8X-0704

Database	Data ID
PubChem	2764436

M. W.

242.26986

CAS

40492-92-0

Similarity

N/A

ID: 52532

3-(3-phenoxyphenyl)propanoic acid

$$$$ Data

M. F.

C15H14O3

Suppliers	Catalog Number
Matrix Scientific	057174

Database	Data ID
PubChem	10514297

M. W.

242.26986

CAS

Similarity

N/A

ID: 52533

3-(4-phenoxyphenyl)propanoic acid

$$$$ Data

M. F.

C15H14O3

Suppliers	Catalog Number
Matrix Scientific	057175

Database	Data ID
PubChem	22036572

M. W.

242.26986

CAS

20062-91-3

Similarity

N/A

ID: 52534

4-phenylbenzohydrazide

$$$$ Data

M. F.

C13H12N2O

Suppliers	Catalog Number
Alfa Aesar	L08478
Matrix Scientific	057176

Database	Data ID
PubChem	72718

M. W.

212.24718

CAS

18622-23-6

Similarity

N/A

ID: 52535

1-(isothiocyanatomethyl)-2-phenylbenzene

$$$$ Data

M. F.

C14H11NS

Suppliers	Catalog Number
Matrix Scientific	057177

Database	Data ID
PubChem	18766915

M. W.

225.30884

CAS

Similarity

N/A

ID: 52536

1-(isothiocyanatomethyl)-3-phenylbenzene

$$$$ Data

M. F.

C14H11NS

Suppliers	Catalog Number
Matrix Scientific	057178

Database	Data ID
PubChem	24946218

M. W.

225.30884

CAS

Similarity

N/A

ID: 52537

1-(isothiocyanatomethyl)-4-phenylbenzene

$$$$ Data

M. F.

C14H11NS

Suppliers	Catalog Number
Matrix Scientific	057179

Database	Data ID
PubChem	24946387

M. W.

225.30884

CAS

Similarity

N/A

ID: 52538

[4-(carbamothioylamino)phenyl]thiourea

$$$$ Data

M. F.

C8H10N4S2

Suppliers	Catalog Number
Alfa Aesar	L12102
Matrix Scientific	057180

Database	Data ID
PubChem	684351

M. W.

226.3218

CAS

1519-70-6

Similarity

N/A

ID: 52539

1,2-diisothiocyanatobenzene

$$$$ Data

M. F.

C8H4N2S2

Suppliers	Catalog Number
Matrix Scientific	057181

Database	Data ID
PubChem	144459

M. W.

192.26076

CAS

71105-17-4

Similarity

N/A

ID: 52540

1,4-diisothiocyanatobenzene

$$$$ Data More

M. F.

C8H4N2S2

Suppliers	Catalog Number
Sigma Aldrich	258555 78480 P0158
Alfa Aesar	L09756
Matrix Scientific	057182

Database	Data ID
Wikipedia	Bitoscanate
PubChem	19958

M. W.

192.26076

CAS

4044-65-9

Similarity

N/A

ID: 52541

heptadecylbenzene

$$$$ Data

M. F.

C23H40

Suppliers	Catalog Number
Sigma Aldrich	51670
Matrix Scientific	057183

Database	Data ID
PubChem	84623

M. W.

316.5637

CAS

14752-75-1

Similarity

N/A

ID: 52542

ethyl N-phenylcarbamate

$$$$ Data More

M. F.

C9H11NO2

Suppliers	Catalog Number
MP Biomedicals	05217382
Alfa Aesar	L05027
Matrix Scientific	057185

Database	Data ID
PubChem	7591

M. W.

165.18914

CAS

101-99-5

Similarity

N/A

ID: 52543

2-carbamoylbenzoic acid

$$$$ Data

M. F.

C8H7NO3

Suppliers	Catalog Number
Sigma Aldrich	556998
Alfa Aesar	L12432
Matrix Scientific	057186

Database	Data ID
PubChem	6957

M. W.

165.14608

CAS

88-97-1

Similarity

N/A

ID: 52544

octadecanehydrazide

$$$$ Data

M. F.

C18H38N2O

Suppliers	Catalog Number
MP Biomedicals	05204135
Alfa Aesar	A18291
Matrix Scientific	057187

Database	Data ID
PubChem	20088

M. W.

298.50712

CAS

4130-54-5

Similarity

N/A

ID: 52545

benzene-1,4-dicarbohydrazide

$$$$ Data

M. F.

C8H10N4O2

Suppliers	Catalog Number
Alfa Aesar	L01017
Matrix Scientific	057188

Database	Data ID
PubChem	67294

M. W.

194.1906

CAS

136-64-1

Similarity

N/A

ID: 52546

1-isothiocyanatotetradecane

$$$$ Data

M. F.

C15H29NS

Suppliers	Catalog Number
Alfa Aesar	L10547
Matrix Scientific	057189

Database	Data ID
PubChem	137861

M. W.

255.46246

CAS

3224-48-4

Similarity

N/A

ID: 52547

(2E)-3-(thiophen-2-yl)prop-2-enoic acid

$$$$ Data More

M. F.

C7H6O2S

Suppliers	Catalog Number
Sigma Aldrich	130583
ChemBridge	3002329
Alfa Aesar	A10342

Database	Data ID
PubChem	735981

M. W.

154.18634

CAS

1124-65-8

Similarity

N/A

ID: 52548

3-methylbenzohydrazide

$$$$ Data

M. F.

C8H10N2O

Suppliers	Catalog Number
Alfa Aesar	L01043
Matrix Scientific	057191
Enamine	EN300-66534

Database	Data ID
PubChem	83082

M. W.

150.1778

CAS

13050-47-0

Similarity

N/A

ID: 52549

2-methylbenzohydrazide

$$$$ Data More

M. F.

C8H10N2O

Suppliers	Catalog Number
Alfa Aesar	L00668
Matrix Scientific	057192
Apollo Scientific	OR12590

Database	Data ID
PubChem	82110

M. W.

150.1778

CAS

7658-80-2

Similarity

N/A

ID: 52550

4-methylbenzohydrazide

$$$$ Data More

M. F.

C8H10N2O

Suppliers	Catalog Number
Sigma Aldrich	T37001
MP Biomedicals	05218774
Alfa Aesar	A12604

Database	Data ID
PubChem	77174

M. W.

150.1778

CAS

3619-22-5

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