Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C7H9NO3S

Suppliers	Catalog Number
Alfa Aesar	A19870
Apollo Scientific	OR40300
Bide Pharmatech	BD23321

Database	Data ID
PubChem	7384

M. W.

187.21626

CAS

98-33-9

Similarity

N/A

ID: 88302

ethyl 3-amino-5-bromopyridine-4-carboxylate

$$$$ Data

M. F.

C8H9BrN2O2

Suppliers	Catalog Number
Apollo Scientific	OR40301

Database	Data ID
PubChem	51341984

M. W.

245.07326

CAS

Similarity

N/A

ID: 88303

methyl 4-methyl-1,2-oxazole-5-carboxylate

$$$$ Data

M. F.

C6H7NO3

Suppliers	Catalog Number
Apollo Scientific	OR40303

Database	Data ID
PubChem	15880728

M. W.

141.12468

CAS

Similarity

N/A

ID: 88304

methyl 6-oxo-1,6-dihydropyridazine-3-carboxylate

$$$$ Data More

M. F.

C6H6N2O3

Suppliers	Catalog Number
Apollo Scientific	OR40305
Life Chemicals	F2147-0226
Enamine	EN300-83113

Database	Data ID
PubChem	9124994

M. W.

154.12344

CAS

63001-30-9

Similarity

N/A

ID: 88305

3,4-diethyl (3R,4S)-pyrrolidine-3,4-dicarboxylate

$$$$ Data

M. F.

C10H17NO4

Suppliers	Catalog Number
Apollo Scientific	OR40307

Database	Data ID
PubChem	49757509

M. W.

215.24628

CAS

Similarity

N/A

ID: 88306

benzyl 1,4-diazepane-1-carboxylate

$$$$ Data

M. F.

C13H18N2O2

Suppliers	Catalog Number
Sigma Aldrich	512672
Alfa Aesar	H55024
Apollo Scientific	OR40311

Database	Data ID
PubChem	4384955

M. W.

234.29422

CAS

117009-97-9

Similarity

N/A

ID: 88307

(acetyloxy)mercurio acetate

$$$$ Data

M. F.

C4H6HgO4

Suppliers	Catalog Number
Sigma Aldrich	83351 83362 83352 (more...)
Apollo Scientific	OR40316

Database	Data ID
PubChem	16683746

M. W.

318.67804

CAS

1600-27-7

Similarity

N/A

ID: 88308

N-[(2,4-dimethylphenyl)methyl]cyclopropanamine hydrochloride

$$$$ Data

M. F.

C12H18ClN

Suppliers	Catalog Number
Apollo Scientific	OR40317

Database	Data ID
PubChem	51341985

M. W.

211.73102

CAS

Similarity

N/A

ID: 88309

3-(4-bromophenyl)-2-methylpropanoic acid

$$$$ Data

M. F.

C10H11BrO2

Suppliers	Catalog Number
Apollo Scientific	OR40318
Enamine	EN300-122731

Database	Data ID
PubChem	21714191

M. W.

243.09714

CAS

66735-01-1

Similarity

N/A

ID: 88310

2-(3,5-dichlorophenyl)cyclopropane-1-carboxylic acid

$$$$ Data

M. F.

C10H8Cl2O2

Suppliers	Catalog Number
Apollo Scientific	OR40319
Enamine	EN300-90599

Database	Data ID
PubChem	21190549

M. W.

231.07532

CAS

Similarity

N/A

ID: 88311

2-{[(4,6-dimethoxypyrimidin-2-yl)methyl]sulfanyl}ethan-1-amine

$$$$ Data

M. F.

C9H15N3O2S

Suppliers	Catalog Number
Apollo Scientific	OR4032

Database	Data ID
PubChem	5147740

M. W.

229.2993

CAS

Similarity

N/A

ID: 88312

3-(dibutylamino)propan-1-ol

$$$$ Data

M. F.

C11H25NO

Suppliers	Catalog Number
Apollo Scientific	OR40320
TRC	D427000

Database	Data ID
PubChem	74905

M. W.

187.3223

CAS

2050-51-3

Similarity

N/A

ID: 88313

3-amino-4-(2-methylpropoxy)benzoic acid

$$$$ Data

M. F.

C11H15NO3

Suppliers	Catalog Number
Apollo Scientific	OR40321

Database	Data ID
PubChem	20217459

M. W.

209.2417

CAS

Similarity

N/A

ID: 88314

3-amino-4-butoxybenzoic acid

$$$$ Data

M. F.

C11H15NO3

Suppliers	Catalog Number
Apollo Scientific	OR40322

Database	Data ID
PubChem	20975773

M. W.

209.2417

CAS

Similarity

N/A

ID: 88315

3-amino-4-(3-methylbutoxy)benzoic acid

$$$$ Data

M. F.

C12H17NO3

Suppliers	Catalog Number
Apollo Scientific	OR40323

Database	Data ID
PubChem	43379737

M. W.

223.26828

CAS

Similarity

N/A

ID: 88316

2-(prop-2-yn-1-yloxy)propanoic acid

$$$$ Data

M. F.

C6H8O3

Suppliers	Catalog Number
Apollo Scientific	OR40324

Database	Data ID
PubChem	14743312

M. W.

128.12592

CAS

Similarity

N/A

ID: 88317

2-[(carboxyformamido)oxy]acetic acid

$$$$ Data

M. F.

C4H5NO6

Suppliers	Catalog Number
Apollo Scientific	OR40325

Database	Data ID
PubChem	10678568

M. W.

163.0856

CAS

177902-90-8

Similarity

N/A

ID: 88318

3-butylheptan-2-one

$$$$ Data

M. F.

C11H22O

Suppliers	Catalog Number
Apollo Scientific	OR40326

Database	Data ID
PubChem	136783

M. W.

170.29178

CAS

997-69-3

Similarity

N/A

ID: 88319

6-chlorohexanal

$$$$ Data

M. F.

C6H11ClO

Suppliers	Catalog Number
Apollo Scientific	OR40327

Database	Data ID
PubChem	643049

M. W.

134.60394

CAS

52387-36-7

Similarity

N/A

ID: 88320

N-[(3,4-dimethylphenyl)methyl]cyclopropanamine hydrochloride

$$$$ Data

M. F.

C12H18ClN

Suppliers	Catalog Number
Apollo Scientific	OR40328

Database	Data ID
PubChem	51341986

M. W.

211.73102

CAS

Similarity

N/A

ID: 88321

N-[(2,3-dimethylphenyl)methyl]cyclopropanamine hydrochloride

$$$$ Data

M. F.

C12H18ClN

Suppliers	Catalog Number
Apollo Scientific	OR40329

Database	Data ID
PubChem	51341987

M. W.

211.73102

CAS

Similarity

N/A

ID: 88322

methyl 2-{[(4,6-dimethoxypyrimidin-2-yl)methyl]sulfanyl}acetate

$$$$ Data

M. F.

C10H14N2O4S

Suppliers	Catalog Number
Apollo Scientific	OR4033

Database	Data ID
PubChem	40424827

M. W.

258.29416

CAS

Similarity

N/A

ID: 88323

5-methyl-1,2-dihydropyridin-2-one

$$$$ Data

M. F.

C6H7NO

Suppliers	Catalog Number
Apollo Scientific	OR40330
Bide Pharmatech	BD23117 BD75706

Database	Data ID
PubChem	70482

M. W.

109.12588

CAS

91914-06-6

Similarity

N/A

ID: 88324

2-(3-chloro-2-oxopropyl)-2,3-dihydro-1H-isoindole-1,3-dione

$$$$ Data

M. F.

C11H8ClNO3

Suppliers	Catalog Number
Apollo Scientific	OR40332

Database	Data ID
PubChem	223787

M. W.

237.63912

CAS

35750-02-8

Similarity

N/A

ID: 88325

4-cyclohexylbenzene-1-thiol

$$$$ Data

M. F.

C12H16S

Suppliers	Catalog Number
Apollo Scientific	OR40333
Enamine	EN300-41873

Database	Data ID
PubChem	12455966

M. W.

192.32044

CAS

18325-50-3

Similarity

N/A

ID: 88326

2-(2-chloropyridin-3-yl)acetic acid

$$$$ Data

M. F.

C7H6ClNO2

Suppliers	Catalog Number
Apollo Scientific	OR40337

Database	Data ID
PubChem	14739544

M. W.

171.58104

CAS

61494-55-1

Similarity

N/A

ID: 88327

2-ethyloxirane

$$$$ Data More

M. F.

C4H8O

Suppliers	Catalog Number
Sigma Aldrich	241342 109975 19930
MP Biomedicals	05201811
Apollo Scientific	OR40339

Database	Data ID
PubChem	7834

M. W.

72.10572

CAS

106-88-7

Similarity

N/A

ID: 88328

2-{[(4,6-dimethoxypyrimidin-2-yl)methyl]sulfanyl}acetic acid

$$$$ Data

M. F.

C9H12N2O4S

Suppliers	Catalog Number
Apollo Scientific	OR4034

Database	Data ID
PubChem	3473313

M. W.

244.26758

CAS

Similarity

N/A

ID: 88329

acetic acid; hydrazine

$$$$ Data

M. F.

C2H8N2O2

Suppliers	Catalog Number
Sigma Aldrich	259748
MP Biomedicals	02151281
Apollo Scientific	OR40340

Database	Data ID
PubChem	165591

M. W.

92.09712

CAS

7335-65-1

Similarity

N/A

ID: 88330

3-iodo-6-methoxypyridazine

$$$$ Data

M. F.

C5H5IN2O

Suppliers	Catalog Number
Apollo Scientific	OR40348
A&J Pharmtech	AJA-O18503

Database	Data ID
PubChem	251032

M. W.

236.01047

CAS

17321-35-6

Similarity

N/A

ID: 88331

3-hydrazinylpyridazine hydrochloride

$$$$ Data

M. F.

C4H7ClN4

Suppliers	Catalog Number
Apollo Scientific	OR40349
Enamine	EN300-81014

Database	Data ID
PubChem	21455992

M. W.

146.57818

CAS

117043-87-5

Similarity

N/A

ID: 88332

4-{[(4,6-dimethoxypyrimidin-2-yl)(phenyl)methyl]sulfanyl}aniline

$$$$ Data

M. F.

C19H19N3O2S

Suppliers	Catalog Number
Apollo Scientific	OR4035

Database	Data ID
PubChem	4176632

M. W.

353.43806

CAS

Similarity

N/A

ID: 88333

2,6-di-tert-butyl-4-methylphenol

$$$$ Data More

M. F.

C15H24O

Suppliers	Catalog Number
Sigma Aldrich	240028 W218405 B1378 (more...)
MP Biomedicals	05221022 02101162
Alfa Aesar	A16863

Database	Data ID
Wikipedia	Butylated_hydroxytoluene
PubChem	31404

M. W.

220.35046

CAS

128-37-0

Similarity

N/A

ID: 88334

2-bromo-4-tert-butylpyridine

$$$$ Data

M. F.

C9H12BrN

Suppliers	Catalog Number
Apollo Scientific	OR40352
A&J Pharmtech	AJA-O38008

Database	Data ID
PubChem	13183305

M. W.

214.10228

CAS

50488-34-1

Similarity

N/A

ID: 88335

2,6-diethyl pyridine-2,6-dicarboxylate

$$$$ Data

M. F.

C11H13NO4

Suppliers	Catalog Number
Apollo Scientific	OR40354

Database	Data ID
PubChem	254510

M. W.

223.22522

CAS

15658-60-3

Similarity

N/A

ID: 88336

4-amino-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihyd...

$$$$ Data

M. F.

C10H15N3O4

Suppliers	Catalog Number
Apollo Scientific	OR40355

Database	Data ID
PubChem	688118

M. W.

241.2438

CAS

838-07-3

Similarity

N/A

ID: 88337

hexacosanoic acid

$$$$ Data More

M. F.

C26H52O2

Suppliers	Catalog Number
Sigma Aldrich	H0388 52200 284289
MP Biomedicals	05208247 02157345
Apollo Scientific	OR40356

Database	Data ID
Wikipedia	Cerotic_acid
PubChem	10469

M. W.

396.68988

CAS

506-46-7

Similarity

N/A

ID: 88338

methyl 3-chloro-6-methoxypyridine-2-carboxylate

$$$$ Data

M. F.

C8H8ClNO3

Suppliers	Catalog Number
Apollo Scientific	OR40357

Database	Data ID
PubChem	21464371

M. W.

201.60702

CAS

Similarity

N/A

ID: 88339

3,6-dichloropyridine-2-carbonyl chloride

$$$$ Data

M. F.

C6H2Cl3NO

Suppliers	Catalog Number
Apollo Scientific	OR40358

Database	Data ID
PubChem	19809474

M. W.

210.44518

CAS

Similarity

N/A

ID: 88340

2-{[(4,6-dimethoxypyrimidin-2-yl)(phenyl)methyl]sulfanyl}ethan-1-amine

$$$$ Data

M. F.

C15H19N3O2S

Suppliers	Catalog Number
Apollo Scientific	OR4036

Database	Data ID
PubChem	4326870

M. W.

305.39526

CAS

Similarity

N/A

ID: 88341

3-chloro-6-methoxypyridine-2-carboxylic acid

$$$$ Data

M. F.

C7H6ClNO3

Suppliers	Catalog Number
Apollo Scientific	OR40360
A&J Pharmtech	AJA-O37765

Database	Data ID
PubChem	51341988

M. W.

187.58044

CAS

856836-44-7

Similarity

N/A

ID: 88342

3-chloro-6-methoxypyridine-2-carbonyl chloride

$$$$ Data

M. F.

C7H5Cl2NO2

Suppliers	Catalog Number
Apollo Scientific	OR40363

Database	Data ID
PubChem	51341989

M. W.

206.0261

CAS

Similarity

N/A

ID: 88343

(3-chloro-6-methoxypyridin-2-yl)methanol

$$$$ Data

M. F.

C7H8ClNO2

Suppliers	Catalog Number
Apollo Scientific	OR40364

Database	Data ID
PubChem	51341990

M. W.

173.59692

CAS

Similarity

N/A

ID: 88344

3-chloro-6-methoxypyridine-2-carbaldehyde

$$$$ Data

M. F.

C7H6ClNO2

Suppliers	Catalog Number
Apollo Scientific	OR40365
A&J Pharmtech	AJA-O35774

Database	Data ID
PubChem	51341991

M. W.

171.58104

CAS

1060810-35-6

Similarity

N/A

ID: 88345

3-chloro-6-methoxypyridine-2-carboxamide

$$$$ Data

M. F.

C7H7ClN2O2

Suppliers	Catalog Number
Apollo Scientific	OR40366

Database	Data ID
PubChem	51341992

M. W.

186.59568

CAS

Similarity

N/A

ID: 88346

3-chloro-6-methoxy-N-methylpyridine-2-carboxamide

$$$$ Data

M. F.

C8H9ClN2O2

Suppliers	Catalog Number
Apollo Scientific	OR40367

Database	Data ID
PubChem	51341993

M. W.

200.62226

CAS

Similarity

N/A

ID: 88347

3-chloro-6-methoxypyridine-2-carbohydrazide

$$$$ Data

M. F.

C7H8ClN3O2

Suppliers	Catalog Number
Apollo Scientific	OR40368

Database	Data ID
PubChem	51341994

M. W.

201.61032

CAS

Similarity

N/A

ID: 88348

ethyl 3,6-dichloropyridine-2-carboxylate

$$$$ Data

M. F.

C8H7Cl2NO2

Suppliers	Catalog Number
Apollo Scientific	OR40369

Database	Data ID
PubChem	45278327

M. W.

220.05268

CAS

Similarity

N/A

ID: 88349

2-(chloromethyl)-4,6-dimethoxypyrimidine

$$$$ Data

M. F.

C7H9ClN2O2

Suppliers	Catalog Number
Apollo Scientific	OR4037
Bide Pharmatech	BD5045
A&J Pharmtech	AJA-O39731

Database	Data ID
PubChem	10965279

M. W.

188.61156

CAS

114108-86-0

Similarity

N/A

ID: 88350

2-methyl-3,4-dihydro-2H-1,4-benzoxazine

$$$$ Data More

M. F.

C9H11NO

Suppliers	Catalog Number
Alfa Aesar	H61002
Apollo Scientific	OR40370
Enamine	EN300-73895

Database	Data ID
PubChem	10396977

M. W.

149.18974

CAS

58960-13-7

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