Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C12H15NO2

Suppliers	Catalog Number
Life Chemicals	F2189-0634
A&J Pharmtech	AJA-O17080

Database	Data ID
PubChem	18002462

M. W.

205.253

CAS

196204-01-0

Similarity

N/A

ID: 118452

methyl 4-(piperidin-4-yl)benzoate

$$$$ Data

M. F.

C13H17NO2

Suppliers	Catalog Number
Life Chemicals	F2189-0635
A&J Pharmtech	AJA-O31696 AJA-O13830

Database	Data ID
PubChem	24904226

M. W.

219.27958

CAS

281235-04-9

Similarity

N/A

ID: 118453

2-(4-fluorophenyl)morpholine

$$$$ Data

M. F.

C10H12FNO

Suppliers	Catalog Number
Life Chemicals	F2189-0636
Enamine	EN300-30487
A&J Pharmtech	AJA-O20874

Database	Data ID
PubChem	3749227

M. W.

181.2067832

CAS

62243-70-3

Similarity

N/A

ID: 118454

2-[4-(trifluoromethyl)phenyl]morpholine

$$$$ Data

M. F.

C11H12F3NO

Suppliers	Catalog Number
Life Chemicals	F2189-0637

Database	Data ID
PubChem	3756313

M. W.

231.2142896

CAS

Similarity

N/A

ID: 118455

2-benzylmorpholine

$$$$ Data

M. F.

C11H15NO

Suppliers	Catalog Number
Life Chemicals	F2189-0638
Enamine	EN300-126612

Database	Data ID
PubChem	125510

M. W.

177.2429

CAS

Similarity

N/A

ID: 118456

1-oxa-4-thia-8-azaspiro[4.5]decane

$$$$ Data

M. F.

C7H13NOS

Suppliers	Catalog Number
Life Chemicals	F2189-0639

Database	Data ID
PubChem	12805129

M. W.

159.24922

CAS

Similarity

N/A

ID: 118457

2-(4-ethoxyphenoxy)acetyl chloride

$$$$ Data

M. F.

C10H11ClO3

Suppliers	Catalog Number
Life Chemicals	F2190-0101

Database	Data ID
PubChem	45496759

M. W.

214.64554

CAS

Similarity

N/A

ID: 118458

2-(benzylsulfanyl)acetyl chloride

$$$$ Data

M. F.

C9H9ClOS

Suppliers	Catalog Number
Life Chemicals	F2190-0108

Database	Data ID
PubChem	13259237

M. W.

200.68516

CAS

Similarity

N/A

ID: 118459

4-oxo-4H-chromene-2-carbonyl chloride

$$$$ Data

M. F.

C10H5ClO3

Suppliers	Catalog Number
Life Chemicals	F2190-0140

Database	Data ID
PubChem	78788

M. W.

208.5979

CAS

5112-47-0

Similarity

N/A

ID: 118460

3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl chloride

$$$$ Data

M. F.

C10H9ClO3

Suppliers	Catalog Number
Life Chemicals	F2190-0147

Database	Data ID
PubChem	13723691

M. W.

212.62966

CAS

Similarity

N/A

ID: 118461

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetyl chloride

$$$$ Data

M. F.

C9H9ClN4O3

Suppliers	Catalog Number
Life Chemicals	F2190-0156

Database	Data ID
PubChem	3016185

M. W.

256.64576

CAS

Similarity

N/A

ID: 118462

1-(thiophen-2-yl)cyclopentane-1-carbonyl chloride

$$$$ Data

M. F.

C10H11ClOS

Suppliers	Catalog Number
Life Chemicals	F2190-0165

Database	Data ID
PubChem	45496760

M. W.

214.71174

CAS

Similarity

N/A

ID: 118463

2-chloro-1-(piperidin-1-yl)ethan-1-one

$$$$ Data

M. F.

C7H12ClNO

Suppliers	Catalog Number
Life Chemicals	F2190-0189

Database	Data ID
PubChem	222312

M. W.

161.62928

CAS

1440-60-4

Similarity

N/A

ID: 118464

ethyl 4-(2-chloroacetyl)piperazine-1-carboxylate

$$$$ Data

M. F.

C9H15ClN2O3

Suppliers	Catalog Number
Life Chemicals	F2190-0193

Database	Data ID
PubChem	2063649

M. W.

234.68

CAS

Similarity

N/A

ID: 118465

2-chloro-N-ethylacetamide

$$$$ Data

M. F.

C4H8ClNO

Suppliers	Catalog Number
Life Chemicals	F2190-0245

Database	Data ID
PubChem	66044

M. W.

121.56542

CAS

105-35-1

Similarity

N/A

ID: 118466

isocyanatoethane

$$$$ Data

M. F.

C3H5NO

Suppliers	Catalog Number
Sigma Aldrich	E33300 04200
Life Chemicals	F2190-0557

Database	Data ID
PubChem	8022

M. W.

71.0779

CAS

109-90-0

Similarity

N/A

ID: 118467

3-[4-(ethoxycarbonyl)piperidin-1-yl]propanoic acid

$$$$ Data

M. F.

C11H19NO4

Suppliers	Catalog Number
Life Chemicals	F2190-0655

Database	Data ID
PubChem	45496761

M. W.

229.27286

CAS

Similarity

N/A

ID: 118468

3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoic acid

$$$$ Data

M. F.

C12H20N2O4

Suppliers	Catalog Number
Life Chemicals	F2190-0656

Database	Data ID
PubChem	43396117

M. W.

256.2982

CAS

Similarity

N/A

ID: 118469

methyl 1-(4-aminophenyl)piperidine-4-carboxylate

$$$$ Data

M. F.

C13H18N2O2

Suppliers	Catalog Number
Life Chemicals	F2190-0678

Database	Data ID
PubChem	45496772

M. W.

234.29422

CAS

Similarity

N/A

ID: 118470

1-(4-aminophenyl)piperidine-4-carboxamide

$$$$ Data

M. F.

C12H17N3O

Suppliers	Catalog Number
Life Chemicals	F2190-0679
Enamine	EN300-61334

Database	Data ID
PubChem	16790884

M. W.

219.28288

CAS

223786-50-3

Similarity

N/A

ID: 118471

4-(4-methoxypiperidin-1-yl)aniline

$$$$ Data

M. F.

C12H18N2O

Suppliers	Catalog Number
Life Chemicals	F2190-0680

Database	Data ID
PubChem	28803431

M. W.

206.28412

CAS

Similarity

N/A

ID: 118472

11-(4-aminophenyl)-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2...

$$$$ Data

M. F.

C17H19N3O

Suppliers	Catalog Number
Life Chemicals	F2190-0681

Database	Data ID
PubChem	45496773

M. W.

281.35226

CAS

Similarity

N/A

ID: 118473

5-methyl-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine

$$$$ Data

M. F.

C8H14N4S

Suppliers	Catalog Number
Life Chemicals	F2190-0682

Database	Data ID
PubChem	45496774

M. W.

198.28856

CAS

Similarity

N/A

ID: 118474

5-phenyl-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine

$$$$ Data

M. F.

C13H16N4S

Suppliers	Catalog Number
Life Chemicals	F2190-0683

Database	Data ID
PubChem	45496775

M. W.

260.35794

CAS

Similarity

N/A

ID: 118475

5-(2H-1,3-benzodioxol-5-yl)-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine

$$$$ Data

M. F.

C14H16N4O2S

Suppliers	Catalog Number
Life Chemicals	F2190-0684

Database	Data ID
PubChem	45496776

M. W.

304.36744

CAS

Similarity

N/A

ID: 118476

5-(4-fluorophenyl)-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine

$$$$ Data

M. F.

C13H15FN4S

Suppliers	Catalog Number
Life Chemicals	F2190-0685

Database	Data ID
PubChem	45496777

M. W.

278.3484032

CAS

Similarity

N/A

ID: 118477

5-(4-chlorophenyl)-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine

$$$$ Data

M. F.

C13H15ClN4S

Suppliers	Catalog Number
Life Chemicals	F2190-0686

Database	Data ID
PubChem	45496778

M. W.

294.803

CAS

Similarity

N/A

ID: 118478

5-(4-methoxyphenyl)-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine

$$$$ Data

M. F.

C14H18N4OS

Suppliers	Catalog Number
Life Chemicals	F2190-0687

Database	Data ID
PubChem	45496779

M. W.

290.38392

CAS

Similarity

N/A

ID: 118479

2-(piperazin-1-yl)-5-(thiophen-2-yl)-6H-1,3,4-thiadiazine

$$$$ Data

M. F.

C11H14N4S2

Suppliers	Catalog Number
Life Chemicals	F2190-0688

Database	Data ID
PubChem	45496780

M. W.

266.38566

CAS

Similarity

N/A

ID: 118480

5-(furan-2-yl)-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine

$$$$ Data

M. F.

C11H14N4OS

Suppliers	Catalog Number
Life Chemicals	F2190-0689

Database	Data ID
PubChem	45496781

M. W.

250.32006

CAS

Similarity

N/A

ID: 118481

methyl 3-acetyl-1H-indole-5-carboxylate

$$$$ Data

M. F.

C12H11NO3

Suppliers	Catalog Number
Life Chemicals	F2190-0693

Database	Data ID
PubChem	11629897

M. W.

217.22064

CAS

Similarity

N/A

ID: 118482

3-acetyl-1H-indole-5-carboxylic acid

$$$$ Data

M. F.

C11H9NO3

Suppliers	Catalog Number
Life Chemicals	F2190-0694

Database	Data ID
PubChem	11557497

M. W.

203.19406

CAS

444991-59-7

Similarity

N/A

ID: 118483

1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

$$$$ Data

M. F.

C11H9BrFNO3

Suppliers	Catalog Number
Life Chemicals	F2190-0695

Database	Data ID
PubChem	18070073

M. W.

302.0964632

CAS

Similarity

N/A

ID: 118484

5-oxo-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid

$$$$ Data

M. F.

C12H11N5O3

Suppliers	Catalog Number
Life Chemicals	F2190-0696

Database	Data ID
PubChem	45496783

M. W.

273.24744

CAS

Similarity

N/A

ID: 118485

1-(3-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

$$$$ Data

M. F.

C13H13NO4

Suppliers	Catalog Number
Life Chemicals	F2190-0697

Database	Data ID
PubChem	4176624

M. W.

247.24662

CAS

Similarity

N/A

ID: 118486

1-[4-(morpholin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

$$$$ Data

M. F.

C15H18N2O4

Suppliers	Catalog Number
Life Chemicals	F2190-0698

Database	Data ID
PubChem	45496784

M. W.

290.31442

CAS

Similarity

N/A

ID: 118487

1-(3-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

$$$$ Data

M. F.

C12H12BrNO3

Suppliers	Catalog Number
Life Chemicals	F2190-0699

Database	Data ID
PubChem	45496785

M. W.

298.13258

CAS

Similarity

N/A

ID: 118488

1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid

$$$$ Data

M. F.

C12H10N2O3

Suppliers	Catalog Number
Life Chemicals	F2190-0701

Database	Data ID
PubChem	16792201

M. W.

230.2194

CAS

Similarity

N/A

ID: 118489

1-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid

$$$$ Data

M. F.

C12H10N2O3

Suppliers	Catalog Number
Life Chemicals	F2190-0702
Enamine	EN300-50495

Database	Data ID
PubChem	4778012

M. W.

230.2194

CAS

Similarity

N/A

ID: 118490

5-oxo-1-[4-(pyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxylic acid

$$$$ Data

M. F.

C15H18N2O3

Suppliers	Catalog Number
Life Chemicals	F2190-0703

Database	Data ID
PubChem	45496786

M. W.

274.31502

CAS

Similarity

N/A

ID: 118491

4-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)phenol

$$$$ Data

M. F.

C7H5ClN4O

Suppliers	Catalog Number
Life Chemicals	F2190-0704

Database	Data ID
PubChem	45496787

M. W.

196.5938

CAS

Similarity

N/A

ID: 118492

1-(4-bromo-2-methylphenyl)-1H-1,2,3,4-tetrazole

$$$$ Data

M. F.

C8H7BrN4

Suppliers	Catalog Number
Life Chemicals	F2190-0705

Database	Data ID
PubChem	24703011

M. W.

239.07198

CAS

Similarity

N/A

ID: 118493

4-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)phenol

$$$$ Data

M. F.

C8H8N4O

Suppliers	Catalog Number
Life Chemicals	F2190-0706

Database	Data ID
PubChem	45496788

M. W.

176.17532

CAS

Similarity

N/A

ID: 118494

3-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)phenol

$$$$ Data

M. F.

C8H8N4O

Suppliers	Catalog Number
Life Chemicals	F2190-0708

Database	Data ID
PubChem	45496789

M. W.

176.17532

CAS

Similarity

N/A

ID: 118495

1-(2-bromo-4-methylphenyl)-1H-1,2,3,4-tetrazole

$$$$ Data

M. F.

C8H7BrN4

Suppliers	Catalog Number
Life Chemicals	F2190-0709

Database	Data ID
PubChem	825627

M. W.

239.07198

CAS

Similarity

N/A

ID: 118496

4-methoxy-3-(1H-1,2,3,4-tetrazol-1-yl)aniline

$$$$ Data

M. F.

C8H9N5O

Suppliers	Catalog Number
Life Chemicals	F2190-0710
InterBioScreen	BB_SC-7988
Enamine	EN300-85090

Database	Data ID
PubChem	16193800

M. W.

191.18996

CAS

Similarity

N/A

ID: 118497

1-(4-bromo-3-methylphenyl)-1H-1,2,3,4-tetrazole

$$$$ Data

M. F.

C8H7BrN4

Suppliers	Catalog Number
Life Chemicals	F2190-0711

Database	Data ID
PubChem	24710662

M. W.

239.07198

CAS

Similarity

N/A

ID: 118498

4-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid

$$$$ Data

M. F.

C9H8N4O2

Suppliers	Catalog Number
Life Chemicals	F2190-0712
InterBioScreen	BB_SC-8826

Database	Data ID
PubChem	16774490

M. W.

204.18542

CAS

Similarity

N/A

ID: 118499

1-(4-bromo-2-fluorophenyl)-1H-1,2,3,4-tetrazole

$$$$ Data

M. F.

C7H4BrFN4

Suppliers	Catalog Number
Life Chemicals	F2190-0713
Enamine	EN300-61813

Database	Data ID
PubChem	24695898

M. W.

243.0358632

CAS

Similarity

N/A

ID: 118500

1-[3-(1H-pyrrol-1-yl)phenyl]ethan-1-one

$$$$ Data

M. F.

C12H11NO

Suppliers	Catalog Number
Life Chemicals	F2190-0714

Database	Data ID
PubChem	3260771

M. W.

185.22184

CAS

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