Chembase list of 866358 unique molecular structures

$$$$ Data More

M. F.

C8H6N2O2

Suppliers	Catalog Number
Sigma Aldrich	144789
MP Biomedicals	05203054 02157751
Alfa Aesar	L07581

Database	Data ID
PubChem	27491

M. W.

162.14544

CAS

15804-19-0

Similarity

N/A

ID: 87202

(3,4-dimethoxyphenyl)hydrazine hydrochloride

$$$$ Data

M. F.

C8H13ClN2O2

Suppliers	Catalog Number
Apollo Scientific	OR30495

Database	Data ID
PubChem	88490

M. W.

204.65402

CAS

40119-17-3

Similarity

N/A

ID: 87203

5,6-dimethyl-1H-1,2,3-benzotriazole hydrate

$$$$ Data

M. F.

C8H11N3O

Suppliers	Catalog Number
Sigma Aldrich	D150002 39617
Alfa Aesar	B25304
Apollo Scientific	OR30496

Database	Data ID
PubChem	16219214

M. W.

165.19244

CAS

1354973-50-4

Similarity

N/A

ID: 87204

2,4-dinitrobenzene-1-sulfonyl chloride

$$$$ Data More

M. F.

C6H3ClN2O6S

Suppliers	Catalog Number
Sigma Aldrich	142956 42020
MP Biomedicals	05204336
Alfa Aesar	B23035

Database	Data ID
PubChem	74255

M. W.

266.61582

CAS

1656-44-6

Similarity

N/A

ID: 87205

1,2-diphenylethane-1,2-diamine

$$$$ Data

M. F.

C14H16N2

Suppliers	Catalog Number
Apollo Scientific	OR30500

Database	Data ID
PubChem	110695

M. W.

212.29024

CAS

5700-60-7

Similarity

N/A

ID: 87206

1-(2-carbamimidamidoethyl)guanidine

$$$$ Data

M. F.

C4H12N6

Suppliers	Catalog Number
Apollo Scientific	OR30502

Database	Data ID
PubChem	25831

M. W.

144.17828

CAS

44956-51-6

Similarity

N/A

ID: 87207

1-(3-carbamimidamidopropyl)guanidine

$$$$ Data

M. F.

C5H14N6

Suppliers	Catalog Number
Apollo Scientific	OR30503

Database	Data ID
PubChem	6453661

M. W.

158.20486

CAS

62476-84-0

Similarity

N/A

ID: 87208

hexyl chloroformate

$$$$ Data

M. F.

C7H13ClO2

Suppliers	Catalog Number
Sigma Aldrich	252778
Apollo Scientific	OR30504
Bide Pharmatech	BD133349

Database	Data ID
PubChem	22466

M. W.

164.62992

CAS

6092-54-2

Similarity

N/A

ID: 87209

1,2-diphenylethane-1,2-diol

$$$$ Data More

M. F.

C14H14O2

Suppliers	Catalog Number
Sigma Aldrich	301426
MP Biomedicals	05206334
Alfa Aesar	L07397

Database	Data ID
PubChem	95447

M. W.

214.25976

CAS

655-48-1

Similarity

N/A

ID: 87210

2,3-dihydro-1H-inden-2-ol

$$$$ Data More

M. F.

C9H10O

Suppliers	Catalog Number
Sigma Aldrich	180351
Alfa Aesar	L01766
Apollo Scientific	OR30507

Database	Data ID
PubChem	77936

M. W.

134.1751

CAS

4254-29-9

Similarity

N/A

ID: 87211

2,3-dihydro-1H-inden-2-one

$$$$ Data More

M. F.

C9H8O

Suppliers	Catalog Number
Sigma Aldrich	146692 56885
Alfa Aesar	A12574
Apollo Scientific	OR30508

Database	Data ID
PubChem	11983

M. W.

132.15922

CAS

615-13-4

Similarity

N/A

ID: 87212

5-iodo-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

$$$$ Data

M. F.

C7H9IN2O2

Suppliers	Catalog Number
Apollo Scientific	OR30509

Database	Data ID
PubChem	10923939

M. W.

280.06303

CAS

134039-54-6

Similarity

N/A

ID: 87213

2-nitro-N-(propan-2-yl)benzene-1-sulfonamide

$$$$ Data

M. F.

C9H12N2O4S

Suppliers	Catalog Number
Apollo Scientific	OR30512

Database	Data ID
PubChem	4154456

M. W.

244.26758

CAS

23530-42-9

Similarity

N/A

ID: 87214

1,3,5-triazinane-2,4,6-triimine; 4-methylbenzene-1-sulfonic acid

$$$$ Data

M. F.

C10H14N6O3S

Suppliers	Catalog Number
Apollo Scientific	OR30513

Database	Data ID
PubChem	44119137

M. W.

298.32156

CAS

13438-46-5

Similarity

N/A

ID: 87215

4-methoxynaphthalen-1-ol

$$$$ Data More

M. F.

C11H10O2

Suppliers	Catalog Number
Sigma Aldrich	174556
MP Biomedicals	05221926
Alfa Aesar	B20701

Database	Data ID
PubChem	66542

M. W.

174.1959

CAS

84-85-5

Similarity

N/A

ID: 87216

5-(2-methoxy-4-nitrophenyl)-1,3-oxazole

$$$$ Data

M. F.

C10H8N2O4

Suppliers	Catalog Number
Apollo Scientific	OR30515

Database	Data ID
PubChem	10198340

M. W.

220.18152

CAS

198821-78-2

Similarity

N/A

ID: 87217

3-methoxypropane-1,2-diol

$$$$ Data

M. F.

C4H10O3

Suppliers	Catalog Number
Sigma Aldrich	M0656 260401
Alfa Aesar	L08011
Apollo Scientific	OR30517

Database	Data ID
PubChem	92822

M. W.

106.1204

CAS

623-39-2

Similarity

N/A

ID: 87218

4-(methylamino)benzoic acid

$$$$ Data More

M. F.

C8H9NO2

Suppliers	Catalog Number
Sigma Aldrich	119695
MP Biomedicals	05210500
Alfa Aesar	A12426

Database	Data ID
PubChem	66345

M. W.

151.16256

CAS

10541-83-0

Similarity

N/A

ID: 87219

2-methylnaphtho[1,2-d][1,3]oxazole

$$$$ Data

M. F.

C12H9NO

Suppliers	Catalog Number
Apollo Scientific	OR30521

Database	Data ID
PubChem	66555

M. W.

183.20596

CAS

85-15-4

Similarity

N/A

ID: 87220

(2-methyl-3-nitrophenyl)methanol

$$$$ Data

M. F.

C8H9NO3

Suppliers	Catalog Number
Sigma Aldrich	187291
Apollo Scientific	OR30524

Database	Data ID
PubChem	90289

M. W.

167.16196

CAS

23876-13-3

Similarity

N/A

ID: 87221

4-(chloromethyl)-2-methyl-1-nitrobenzene

$$$$ Data

M. F.

C8H8ClNO2

Suppliers	Catalog Number
Apollo Scientific	OR30526

Database	Data ID
PubChem	87687

M. W.

185.60762

CAS

185151-14-5

Similarity

N/A

ID: 87222

2-methylpyrrolidine

$$$$ Data More

M. F.

C5H11N

Suppliers	Catalog Number
Sigma Aldrich	478059
MP Biomedicals	05219108
Alfa Aesar	31902

Database	Data ID
PubChem	13003

M. W.

85.14754

CAS

765-38-8

Similarity

N/A

ID: 87223

sodium naphthalene-2-sulfonate

$$$$ Data More

M. F.

C10H7NaO3S

Suppliers	Catalog Number
Sigma Aldrich	109673 N6885 70290 (more...)
Alfa Aesar	A13066
Apollo Scientific	OR30530

Database	Data ID
PubChem	23661868

M. W.

230.21555

CAS

532-02-5

Similarity

N/A

ID: 87224

5-nitro-1H-indene

$$$$ Data

M. F.

C9H7NO2

Suppliers	Catalog Number
Apollo Scientific	OR30533

Database	Data ID
PubChem	93232

M. W.

161.15738

CAS

41734-55-8

Similarity

N/A

ID: 87225

ethyl 2-(2-nitrophenyl)acetate

$$$$ Data

M. F.

C10H11NO4

Suppliers	Catalog Number
Apollo Scientific	OR30534

Database	Data ID
PubChem	595882

M. W.

209.19864

CAS

31912-02-4

Similarity

N/A

ID: 87226

1,3-diisocyanatobenzene

$$$$ Data

M. F.

C8H4N2O2

Suppliers	Catalog Number
Sigma Aldrich	308234
Alfa Aesar	L04642
Apollo Scientific	OR30536

Database	Data ID
PubChem	31262

M. W.

160.12956

CAS

123-61-5

Similarity

N/A

ID: 87227

4-phenyl-1,2,4-triazolidine-3,5-dione

$$$$ Data More

M. F.

C8H7N3O2

Suppliers	Catalog Number
Sigma Aldrich	188956
Alfa Aesar	L00255
Apollo Scientific	OR30537

Database	Data ID
PubChem	85229

M. W.

177.16008

CAS

15988-11-1

Similarity

N/A

ID: 87228

3-propanoyl-2,3-dihydro-1,3-benzoxazol-2-one

$$$$ Data

M. F.

C10H9NO3

Suppliers	Catalog Number
Apollo Scientific	OR30538
A&J Pharmtech	AJA-O12925 AJA-O11194

Database	Data ID
PubChem	843791

M. W.

191.18336

CAS

33388-19-1

Similarity

N/A

ID: 87229

propyl 2-hydroxybenzoate

$$$$ Data

M. F.

C10H12O3

Suppliers	Catalog Number
Apollo Scientific	OR30539

Database	Data ID
PubChem	69092

M. W.

180.20048

CAS

607-90-9

Similarity

N/A

ID: 87230

2-methoxypyrimidin-4-ol

$$$$ Data

M. F.

C5H6N2O2

Suppliers	Catalog Number
Apollo Scientific	OR30542

Database	Data ID
PubChem	13698448

M. W.

126.11334

CAS

Similarity

N/A

ID: 87231

2-cyclohexylacetaldehyde

$$$$ Data

M. F.

C8H14O

Suppliers	Catalog Number
Apollo Scientific	OR30546
Enamine	EN300-104731

Database	Data ID
PubChem	316627

M. W.

126.19616

CAS

5664-21-1

Similarity

N/A

ID: 87232

thian-4-ylmethanol

$$$$ Data

M. F.

C6H12OS

Suppliers	Catalog Number
Maybridge	CC61909
Apollo Scientific	OR30548
Enamine	EN300-96856

Database	Data ID
PubChem	20143654

M. W.

132.22388

CAS

100277-27-8

Similarity

N/A

ID: 87233

2-(3-methoxyphenyl)ethan-1-ol

$$$$ Data More

M. F.

C9H12O2

Suppliers	Catalog Number
Sigma Aldrich	187933 65159
Apollo Scientific	OR30549
TRC	M266130

Database	Data ID
PubChem	78724

M. W.

152.19038

CAS

5020-41-7

Similarity

N/A

ID: 87234

2-(4-methoxyphenyl)ethan-1-ol

$$$$ Data More

M. F.

C9H12O2

Suppliers	Catalog Number
Sigma Aldrich	154180
Alfa Aesar	L06158
Apollo Scientific	OR30550

Database	Data ID
PubChem	69705

M. W.

152.19038

CAS

702-23-8

Similarity

N/A

ID: 87235

ethyl 4-(bromomethyl)benzoate

$$$$ Data

M. F.

C10H11BrO2

Suppliers	Catalog Number
Alfa Aesar	L19219
Apollo Scientific	OR30551
Bide Pharmatech	BD0063

Database	Data ID
PubChem	954261

M. W.

243.09714

CAS

26496-94-6

Similarity

N/A

ID: 87236

3-oxo-2,3-dihydro-1H-indene-5-carboxylic acid

$$$$ Data

M. F.

C10H8O3

Suppliers	Catalog Number
Sigma Aldrich	657549
Apollo Scientific	OR30552
Bide Pharmatech	BD59076

Database	Data ID
PubChem	12341286

M. W.

176.16872

CAS

60031-08-5

Similarity

N/A

ID: 87237

4-(pyridin-3-yl)piperidin-4-ol hydrochloride

$$$$ Data

M. F.

C10H15ClN2O

Suppliers	Catalog Number
Apollo Scientific	OR30555

Database	Data ID
PubChem	44119194

M. W.

214.6919

CAS

Similarity

N/A

ID: 87238

2-(chloromethyl)quinoline hydrochloride

$$$$ Data More

M. F.

C10H9Cl2N

Suppliers	Catalog Number
Sigma Aldrich	C57103 25115
Alfa Aesar	A14102
Apollo Scientific	OR30556

Database	Data ID
PubChem	3083823

M. W.

214.09116

CAS

3747-74-8

Similarity

N/A

ID: 87239

isoquinoline-6-carbaldehyde

$$$$ Data

M. F.

C10H7NO

Suppliers	Catalog Number
Apollo Scientific	OR30560

Database	Data ID
PubChem	15290359

M. W.

157.16868

CAS

173089-81-1

Similarity

N/A

ID: 87240

isoquinoline-7-carbaldehyde

$$$$ Data

M. F.

C10H7NO

Suppliers	Catalog Number
Apollo Scientific	OR30561
Bide Pharmatech	BD208748
A&J Pharmtech	AJA-O13301

Database	Data ID
PubChem	20510530

M. W.

157.16868

CAS

87087-20-5

Similarity

N/A

ID: 87241

methyl 2-bromo-2-(2-cyanophenyl)acetate

$$$$ Data

M. F.

C10H8BrNO2

Suppliers	Catalog Number
Apollo Scientific	OR30563

Database	Data ID
PubChem	3504657

M. W.

254.08002

CAS

885953-43-5

Similarity

N/A

ID: 87242

isoquinolin-6-ylmethanol

$$$$ Data

M. F.

C10H9NO

Suppliers	Catalog Number
Apollo Scientific	OR30565

Database	Data ID
PubChem	22126247

M. W.

159.18456

CAS

Similarity

N/A

ID: 87243

isoquinolin-8-ylmethanol

$$$$ Data

M. F.

C10H9NO

Suppliers	Catalog Number
Apollo Scientific	OR30566

Database	Data ID
PubChem	23080861

M. W.

159.18456

CAS

Similarity

N/A

ID: 87244

6-(bromomethyl)isoquinoline hydrobromide

$$$$ Data

M. F.

C10H9Br2N

Suppliers	Catalog Number
Apollo Scientific	OR30570

Database	Data ID
PubChem	22126816

M. W.

302.99316

CAS

188861-57-6

Similarity

N/A

ID: 87245

5-(4-isocyanato-2-methoxyphenyl)-1,3-oxazole

$$$$ Data

M. F.

C11H8N2O3

Suppliers	Catalog Number
Apollo Scientific	OR30571

Database	Data ID
PubChem	26966649

M. W.

216.19282

CAS

Similarity

N/A

ID: 87246

8-(bromomethyl)isoquinoline hydrobromide

$$$$ Data

M. F.

C10H9Br2N

Suppliers	Catalog Number
Apollo Scientific	OR30573

Database	Data ID
PubChem	45933872

M. W.

302.99316

CAS

Similarity

N/A

ID: 87247

thieno[3,2-c]pyridin-3-amine

$$$$ Data

M. F.

C7H6N2S

Suppliers	Catalog Number
Apollo Scientific	OR30578

Database	Data ID
PubChem	44119197

M. W.

150.20094

CAS

Similarity

N/A

ID: 87248

(4-bromo-2-methylphenyl)methanamine hydrochloride

$$$$ Data

M. F.

C8H11BrClN

Suppliers	Catalog Number
Apollo Scientific	OR3058
Enamine	EN300-73196

Database	Data ID
PubChem	44119300

M. W.

236.53664

CAS

Similarity

N/A

ID: 87249

3-bromothieno[2,3-b]pyridine

$$$$ Data

M. F.

C7H4BrNS

Suppliers	Catalog Number
Apollo Scientific	OR30580
Bide Pharmatech	BD222597

Database	Data ID
PubChem	289926

M. W.

214.08236

CAS

28988-21-8

Similarity

N/A

ID: 87250

3-bromothieno[2,3-c]pyridine

$$$$ Data

M. F.

C7H4BrNS

Suppliers	Catalog Number
Apollo Scientific	OR30581

Database	Data ID
PubChem	612038

M. W.

214.08236

CAS

28783-17-7

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