Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C12H16ClN

Suppliers	Catalog Number
Life Chemicals	F2147-1004

Database	Data ID
PubChem	56724843

M. W.

209.71514

CAS

Similarity

N/A

ID: 117102

3-(4-bromophenyl)azepane

$$$$ Data

M. F.

C12H16BrN

Suppliers	Catalog Number
Life Chemicals	F2147-1005

Database	Data ID
PubChem	56724844

M. W.

254.16614

CAS

Similarity

N/A

ID: 117103

3-(4-methoxyphenyl)azepane

$$$$ Data

M. F.

C13H19NO

Suppliers	Catalog Number
Life Chemicals	F2147-1006

Database	Data ID
PubChem	56724845

M. W.

205.29606

CAS

Similarity

N/A

ID: 117104

3-(3,4-dimethoxyphenyl)azepane

$$$$ Data

M. F.

C14H21NO2

Suppliers	Catalog Number
Life Chemicals	F2147-1007

Database	Data ID
PubChem	56724846

M. W.

235.32204

CAS

Similarity

N/A

ID: 117105

3-(4-methylphenyl)azepane

$$$$ Data

M. F.

C13H19N

Suppliers	Catalog Number
Life Chemicals	F2147-1008

Database	Data ID
PubChem	56724847

M. W.

189.29666

CAS

Similarity

N/A

ID: 117106

2-(4-methylbenzenesulfonyl)-2,6-diazaspiro[3.3]heptane

$$$$ Data

M. F.

C12H16N2O2S

Suppliers	Catalog Number
Life Chemicals	F2147-1009

Database	Data ID
PubChem	56724848

M. W.

252.33264

CAS

13573-28-9

Similarity

N/A

ID: 117107

2-(3-bromophenyl)-1,3-oxazole

$$$$ Data

M. F.

C9H6BrNO

Suppliers	Catalog Number
Life Chemicals	F2147-1011
A&J Pharmtech	AJA-O32270

Database	Data ID
PubChem	40427168

M. W.

224.05404

CAS

243455-57-4

Similarity

N/A

ID: 117108

2-(4-bromophenyl)-1,3-oxazole

$$$$ Data

M. F.

C9H6BrNO

Suppliers	Catalog Number
Life Chemicals	F2147-1012
A&J Pharmtech	AJA-O32269

Database	Data ID
PubChem	11075032

M. W.

224.05404

CAS

176961-50-5

Similarity

N/A

ID: 117109

6-amino-2-(trifluoromethyl)pyrimidine-4-thiol

$$$$ Data

M. F.

C5H4F3N3S

Suppliers	Catalog Number
Life Chemicals	F2147-1014

Database	Data ID
PubChem	56724849

M. W.

195.1655696

CAS

Similarity

N/A

ID: 117110

2-(trifluoromethyl)pyrimidine

$$$$ Data

M. F.

C5H3F3N2

Suppliers	Catalog Number
Life Chemicals	F2147-1016

Database	Data ID
PubChem	14007756

M. W.

148.0859296

CAS

Similarity

N/A

ID: 117111

2-(ethanesulfinyl)ethan-1-amine

$$$$ Data

M. F.

C4H11NOS

Suppliers	Catalog Number
Life Chemicals	F2147-1018
Enamine	EN300-73279

Database	Data ID
PubChem	15260276

M. W.

121.20124

CAS

Similarity

N/A

ID: 117112

1-{3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}azetidine-3-carboxylic acid

$$$$ Data

M. F.

C9H10N6O2

Suppliers	Catalog Number
Life Chemicals	F2147-1019

Database	Data ID
PubChem	56724850

M. W.

234.2147

CAS

Similarity

N/A

ID: 117113

1-{3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}azetidine-3-carboxylic acid

$$$$ Data

M. F.

C10H12N6O2

Suppliers	Catalog Number
Life Chemicals	F2147-1020

Database	Data ID
PubChem	56724851

M. W.

248.24128

CAS

Similarity

N/A

ID: 117114

2-[methyl({3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl})amino]acetic acid

$$$$ Data

M. F.

C8H10N6O2

Suppliers	Catalog Number
Life Chemicals	F2147-1021

Database	Data ID
PubChem	56724852

M. W.

222.204

CAS

Similarity

N/A

ID: 117115

2-({3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}(methyl)amino)acetic acid

$$$$ Data

M. F.

C9H12N6O2

Suppliers	Catalog Number
Life Chemicals	F2147-1022

Database	Data ID
PubChem	56724853

M. W.

236.23058

CAS

Similarity

N/A

ID: 117116

pent-4-yn-1-amine

$$$$ Data

M. F.

C5H9N

Suppliers	Catalog Number
Sigma Aldrich	779407
Life Chemicals	F2147-1023
Enamine	EN300-93126

Database	Data ID
PubChem	641001

M. W.

83.13166

CAS

15252-44-5

Similarity

N/A

ID: 117117

{3-[(methanesulfonyloxy)methyl]-1-(4-methylbenzenesulfonyl)azetidin-3-yl}methyl ...

$$$$ Data

M. F.

C14H21NO8S3

Suppliers	Catalog Number
Life Chemicals	F2147-1024

Database	Data ID
PubChem	56724854

M. W.

427.51344

CAS

Similarity

N/A

ID: 117118

{5-[(methanesulfonyloxy)methyl]-2-phenyl-1,3-dioxan-5-yl}methyl methanesulfonate

$$$$ Data

M. F.

C14H20O8S2

Suppliers	Catalog Number
Life Chemicals	F2147-1025

Database	Data ID
PubChem	11731673

M. W.

380.4338

CAS

582300-87-6

Similarity

N/A

ID: 117119

6-(4-methylbenzenesulfonyl)-2-thia-6-azaspiro[3.3]heptane

$$$$ Data

M. F.

C12H15NO2S2

Suppliers	Catalog Number
Life Chemicals	F2147-1026

Database	Data ID
PubChem	56724855

M. W.

269.383

CAS

Similarity

N/A

ID: 117120

2-amino-2-(2-nitrophenyl)acetic acid

$$$$ Data

M. F.

C8H8N2O4

Suppliers	Catalog Number
Life Chemicals	F2147-1029

Database	Data ID
PubChem	22134358

M. W.

196.16012

CAS

Similarity

N/A

ID: 117121

3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine

$$$$ Data

M. F.

C12H14F3N

Suppliers	Catalog Number
Life Chemicals	F2147-1030

Database	Data ID
PubChem	3300416

M. W.

229.2414696

CAS

Similarity

N/A

ID: 117122

(2-aminoethyl)(1-phenylethyl)amine

$$$$ Data

M. F.

C10H16N2

Suppliers	Catalog Number
Life Chemicals	F2147-1031

Database	Data ID
PubChem	224582

M. W.

164.24744

CAS

Similarity

N/A

ID: 117123

5-methyl-1,3,4-oxadiazole-2-carboxylate

$$$$ Data

M. F.

C4H3N2O3-

Suppliers	Catalog Number
Life Chemicals	F2147-1032

Database	Data ID
PubChem	40428291

M. W.

127.07822

CAS

Similarity

N/A

ID: 117124

4-(propan-2-yl)pyrrolidin-2-one

$$$$ Data

M. F.

C7H13NO

Suppliers	Catalog Number
Life Chemicals	F2147-1037
Enamine	EN300-68314

Database	Data ID
PubChem	20976007

M. W.

127.18422

CAS

89895-18-1

Similarity

N/A

ID: 117125

4-hydroxy-1,3-dihydro-2-benzofuran-1,3-dione

$$$$ Data

M. F.

C8H4O4

Suppliers	Catalog Number
Sigma Aldrich	308021 56196
Life Chemicals	F2147-1038

Database	Data ID
PubChem	96580

M. W.

164.11496

CAS

37418-88-5

Similarity

N/A

ID: 117126

(3E)-3-{[4-(trifluoromethyl)phenyl]methylidene}pyrrolidin-2-one

$$$$ Data

M. F.

C12H10F3NO

Suppliers	Catalog Number
Life Chemicals	F2147-1041

Database	Data ID
PubChem	71300275

M. W.

241.2091096

CAS

Similarity

N/A

ID: 117127

4-methyl-2-propyl-1H-imidazole

$$$$ Data

M. F.

C7H12N2

Suppliers	Catalog Number
Life Chemicals	F2147-1042

Database	Data ID
PubChem	12199456

M. W.

124.18358

CAS

37455-55-3

Similarity

N/A

ID: 117128

6-methoxy-2-(4-methyl-2-propyl-1H-imidazol-1-yl)pyridin-3-amine

$$$$ Data

M. F.

C13H18N4O

Suppliers	Catalog Number
Life Chemicals	F2147-1044

Database	Data ID
PubChem	11299588

M. W.

246.30822

CAS

Similarity

N/A

ID: 117129

12-methoxy-5-methyl-3-propyl-2,4,8,13-tetraazatricyclo[7.4.0.0²,^...

$$$$ Data

M. F.

C14H16N4O2

Suppliers	Catalog Number
Life Chemicals	F2147-1045

Database	Data ID
PubChem	9795476

M. W.

272.30244

CAS

Similarity

N/A

ID: 117130

7-chloro-12-methoxy-5-methyl-3-propyl-2,4,8,13-tetraazatricyclo[7.4.0.0²

$$$$ Data

M. F.

C14H15ClN4O

Suppliers	Catalog Number
Life Chemicals	F2147-1046

Database	Data ID
PubChem	46831669

M. W.

290.7481

CAS

Similarity

N/A

ID: 117131

3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

$$$$ Data

M. F.

C12H12F3NO

Suppliers	Catalog Number
Life Chemicals	F2147-1047

Database	Data ID
PubChem	71300284

M. W.

243.2249896

CAS

Similarity

N/A

ID: 117132

4-(1,3-oxazol-2-yl)aniline

$$$$ Data

M. F.

C9H8N2O

Suppliers	Catalog Number
Life Chemicals	F2147-1048
Enamine	EN300-123295

Database	Data ID
PubChem	12371739

M. W.

160.17262

CAS

62882-11-5

Similarity

N/A

ID: 117133

3-hydroxybenzene-1,2-dicarboxylic acid

$$$$ Data

M. F.

C8H6O5

Suppliers	Catalog Number
Life Chemicals	F2147-1049

Database	Data ID
PubChem	69039

M. W.

182.13024

CAS

Similarity

N/A

ID: 117134

4-(3-methylphenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

$$$$ Data

M. F.

C14H15NS

Suppliers	Catalog Number
Life Chemicals	F2147-1055

Database	Data ID
PubChem	57948674

M. W.

229.3406

CAS

Similarity

N/A

ID: 117135

1,2-dimethyl 3-hydroxybenzene-1,2-dicarboxylate

$$$$ Data

M. F.

C10H10O5

Suppliers	Catalog Number
Life Chemicals	F2147-1056

Database	Data ID
PubChem	12223651

M. W.

210.1834

CAS

Similarity

N/A

ID: 117136

2-methyl-6-{4H,5H,6H,7H-thieno[3,2-c]pyridin-4-yl}pyridine

$$$$ Data

M. F.

C13H14N2S

Suppliers	Catalog Number
Life Chemicals	F2147-1057

Database	Data ID
PubChem	71300285

M. W.

230.32866

CAS

Similarity

N/A

ID: 117137

2-(pyridin-2-yloxy)acetic acid

$$$$ Data

M. F.

C7H7NO3

Suppliers	Catalog Number
Life Chemicals	F2147-1058

Database	Data ID
PubChem	817720

M. W.

153.13538

CAS

58530-50-0

Similarity

N/A

ID: 117138

[3-(hydroxymethyl)-1-(1-phenylethyl)azetidin-3-yl]methanol

$$$$ Data

M. F.

C13H19NO2

Suppliers	Catalog Number
Life Chemicals	F2147-1059

Database	Data ID
PubChem	20029141

M. W.

221.29546

CAS

Similarity

N/A

ID: 117139

[1-cyclopentyl-3-(hydroxymethyl)azetidin-3-yl]methanol

$$$$ Data

M. F.

C10H19NO2

Suppliers	Catalog Number
Life Chemicals	F2147-1060

Database	Data ID
PubChem	71300276

M. W.

185.26336

CAS

Similarity

N/A

ID: 117140

(4-aminobut-2-yn-1-yl)dimethylamine

$$$$ Data

M. F.

C6H12N2

Suppliers	Catalog Number
Life Chemicals	F2147-1061

Database	Data ID
PubChem	12259565

M. W.

112.17288

CAS

Similarity

N/A

ID: 117141

(4-aminobut-2-yn-1-yl)diethylamine

$$$$ Data

M. F.

C8H16N2

Suppliers	Catalog Number
Life Chemicals	F2147-1062

Database	Data ID
PubChem	12259571

M. W.

140.22604

CAS

Similarity

N/A

ID: 117142

(4-aminobut-2-yn-1-yl)bis(propan-2-yl)amine

$$$$ Data

M. F.

C10H20N2

Suppliers	Catalog Number
Life Chemicals	F2147-1063

Database	Data ID
PubChem	71300288

M. W.

168.2792

CAS

Similarity

N/A

ID: 117143

4-(pyrrolidin-1-yl)but-2-yn-1-amine

$$$$ Data

M. F.

C8H14N2

Suppliers	Catalog Number
Life Chemicals	F2147-1064

Database	Data ID
PubChem	12259572

M. W.

138.21016

CAS

Similarity

N/A

ID: 117144

4-(piperidin-1-yl)but-2-yn-1-amine

$$$$ Data

M. F.

C9H16N2

Suppliers	Catalog Number
Life Chemicals	F2147-1065

Database	Data ID
PubChem	12259573

M. W.

152.23674

CAS

Similarity

N/A

ID: 117145

4-(azepan-1-yl)but-2-yn-1-amine

$$$$ Data

M. F.

C10H18N2

Suppliers	Catalog Number
Life Chemicals	F2147-1066

Database	Data ID
PubChem	71300282

M. W.

166.26332

CAS

Similarity

N/A

ID: 117146

4-(morpholin-4-yl)but-2-yn-1-amine

$$$$ Data

M. F.

C8H14N2O

Suppliers	Catalog Number
Life Chemicals	F2147-1068

Database	Data ID
PubChem	12259570

M. W.

154.20956

CAS

Similarity

N/A

ID: 117147

4-(1,2,3,4-tetrahydroisoquinolin-2-yl)but-2-yn-1-amine

$$$$ Data

M. F.

C13H16N2

Suppliers	Catalog Number
Life Chemicals	F2147-1069

Database	Data ID
PubChem	71300277

M. W.

200.27954

CAS

Similarity

N/A

ID: 117148

(4-aminobut-2-yn-1-yl)(benzyl)methylamine

$$$$ Data

M. F.

C12H16N2

Suppliers	Catalog Number
Life Chemicals	F2147-1070

Database	Data ID
PubChem	12259566

M. W.

188.26884

CAS

Similarity

N/A

ID: 117149

3-[1,3-dioxo-4-(propan-2-yloxy)-2,3-dihydro-1H-isoindol-2-yl]propanoic acid

$$$$ Data

M. F.

C14H15NO5

Suppliers	Catalog Number
Life Chemicals	F2147-1078

Database	Data ID
PubChem	66678266

M. W.

277.2726

CAS

Similarity

N/A

ID: 117150

3-(propan-2-yl)pyrrolidine

$$$$ Data

M. F.

C7H15N

Suppliers	Catalog Number
Life Chemicals	F2147-1081

Database	Data ID
PubChem	13095505

M. W.

113.2007

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