Chembase list of 866358 unique molecular structures

ID: 125101

1H-1,2-diazepine

Data

M. F.

C5H6N2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,2-Diazepine
PubChem	166734

M. W.

94.11454

CAS

12688-68-5

Similarity

N/A

ID: 125102

1,2-dichloroethene

$$$$ Data

M. F.

C2H2Cl2

Suppliers	Catalog Number
Sigma Aldrich	D62004 35130 36968 (more...)

Database	Data ID
Wikipedia	1,2-Dichloroethene
PubChem	10900

M. W.

96.94328

CAS

156-60-5

Similarity

N/A

ID: 125103

1,2-dichloroethyl acetate

Data

M. F.

C4H6Cl2O2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,2-Dichloroethyl_acetate
PubChem	24998

M. W.

156.99524

CAS

10140-87-1

Similarity

N/A

ID: 125104

1,2-dichloropropane

$$$$ Data

M. F.

C3H6Cl2

Suppliers	Catalog Number
Sigma Aldrich	D72182 82270 02577 (more...)
Alfa Aesar	L03083
Enamine	EN300-120595

Database	Data ID
Wikipedia	1,2-Dichloropropane
PubChem	6564

M. W.

112.98574

CAS

78-87-5

Similarity

N/A

ID: 125105

1,2-dichloro-1,1,2,2-tetrafluoroethane

$$$$ Data

M. F.

C2Cl2F4

Suppliers	Catalog Number
Sigma Aldrich	295248

Database	Data ID
Wikipedia	1,2-Dichlorotetrafluoroethane
PubChem	6429

M. W.

170.9210128

CAS

76-14-2

Similarity

N/A

ID: 125106

1,2-dihydro-1,2-azaborinine

Data

M. F.

C4H6BN

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,2-Dihydro-1,2-azaborine
PubChem	12300196

M. W.

78.90814

CAS

6680-69-9

Similarity

N/A

ID: 125107

1,2-dimethylcyclopropane

Data

M. F.

C5H10

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,2-Dimethylcyclopropane
PubChem	102832

M. W.

70.1329

CAS

2511-95-7

Similarity

N/A

ID: 125108

1,2-dioxetane

Data

M. F.

C2H4O2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,2-Dioxetane
PubChem	122029

M. W.

60.05196

CAS

6788-84-7

Similarity

N/A

ID: 125109

1,2-dioxetane-3,4-dione

Data

M. F.

C2O4

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,2-Dioxetanedione
PubChem	14833747

M. W.

88.019

CAS

26974-08-3

Similarity

N/A

ID: 125110

1,2-dioxine

Data

M. F.

C4H4O2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,2-Dioxin
PubChem	15559065

M. W.

84.07336

CAS

289-87-2

Similarity

N/A

ID: 125111

1,2-dithietane

Data

M. F.

C2H4S2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,2-Dithietane
PubChem	12309283

M. W.

92.18316

CAS

Similarity

N/A

ID: 125112

1,3,5-triazido-2,4,6-trinitrobenzene

Data

M. F.

C6N12O6

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3,5-Triazido-2,4,6-trinitrobenzene
PubChem	62844

M. W.

336.141

CAS

29306-57-8

Similarity

N/A

ID: 125113

1,3,5-triazine

$$$$ Data More

M. F.

C3H3N3

Suppliers	Catalog Number
Sigma Aldrich	T46051 90620
Alfa Aesar	L16911
Bide Pharmatech	BD53624

Database	Data ID
Wikipedia	1,3,5-Triazine
PubChem	9262

M. W.

81.07602

CAS

290-87-9

Similarity

N/A

ID: 125114

1,3,5-trinitrobenzene

Data

M. F.

C6H3N3O6

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3,5-Trinitrobenzene
PubChem	7434

M. W.

213.10452

CAS

99-35-4

Similarity

N/A

ID: 125115

1,3,5-trithiane

$$$$ Data

M. F.

C3H6S3

Suppliers	Catalog Number
Sigma Aldrich	T88404

Database	Data ID
Wikipedia	1,3,5-Trithiane
PubChem	9264

M. W.

138.27474

CAS

291-21-4

Similarity

N/A

ID: 125116

1,3,8-trihydroxy-9,10-dihydroanthracene-9,10-dione

Data

M. F.

C14H8O5

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3,8-Trihydroxyanthraquinone
PubChem	12435249

M. W.

256.21032

CAS

52431-74-0

Similarity

N/A

ID: 125117

[1-(2H-1,3-benzodioxol-5-yl)butan-2-yl](ethyl)amine

Data

M. F.

C13H19NO2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3-Benzodioxolyl-N-ethylbutanamine
PubChem	10214504

M. W.

221.29546

CAS

167394-39-0

Similarity

N/A

ID: 125118

[1-(2H-1,3-benzodioxol-5-yl)pentan-2-yl](ethyl)amine

Data

M. F.

C14H21NO2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3-Benzodioxolyl-N-ethylpentanamine
PubChem	44719567

M. W.

235.32204

CAS

952016-47-6

Similarity

N/A

ID: 125119

[1-(2H-1,3-benzodioxol-5-yl)butan-2-yl](methyl)amine

Data

M. F.

C12H17NO2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3-Benzodioxolyl-N-methylbutanamine
PubChem	124844

M. W.

207.26888

CAS

103818-46-8

Similarity

N/A

ID: 125120

[1-(2H-1,3-benzodioxol-5-yl)pentan-2-yl](methyl)amine

Data

M. F.

C13H19NO2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3-Benzodioxolyl-N-methylpentanamine
PubChem	17757316

M. W.

221.29546

CAS

952016-78-3

Similarity

N/A

ID: 125121

1-(2H-1,3-benzodioxol-5-yl)butan-2-amine

Data

M. F.

C11H15NO2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3-Benzodioxolylbutanamine
PubChem	129870

M. W.

193.2423

CAS

42542-07-4

Similarity

N/A

ID: 125122

[2-hydroxy-3-oxo-3-(phosphonooxy)propoxy]phosphonic acid

Data

M. F.

C3H8O10P2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3-Bisphosphoglyceric_acid
PubChem	683

M. W.

266.037142

CAS

1981-49-3

Similarity

N/A

ID: 125123

butane-1,3-diol

$$$$ Data

M. F.

C4H10O2

Suppliers	Catalog Number
Sigma Aldrich	50447 18940 B84785 (more...)
Alfa Aesar	A11684

Database	Data ID
Wikipedia	1,3-Butanediol
PubChem	7896

M. W.

90.121

CAS

107-88-0

Similarity

N/A

ID: 125124

2H-1,3-diazepine

Data

M. F.

C5H6N2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3-Diazepine
PubChem	21940724

M. W.

94.11454

CAS

Similarity

N/A

ID: 125125

(1Z)-1,3-dichloroprop-1-ene

$$$$ Data

M. F.

C3H4Cl2

Suppliers	Catalog Number
Sigma Aldrich	377414 47755
Alfa Aesar	L10332

Database	Data ID
Wikipedia	1,3-Dichloropropene
PubChem	24883

M. W.

110.96986

CAS

542-75-6

Similarity

N/A

ID: 125126

1,3-dihydroxy-9,10-dihydroanthracene-9,10-dione

Data

M. F.

C14H8O4

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3-Dihydroxyanthraquinone
PubChem	196978

M. W.

240.21092

CAS

518-83-2

Similarity

N/A

ID: 125127

1,3-dioxetane

Data

M. F.

C2H4O2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3-Dioxetane
PubChem	143777

M. W.

60.05196

CAS

287-50-3

Similarity

N/A

ID: 125128

1,3-dioxetane-2,4-dione

Data

M. F.

C2O4

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3-Dioxetanedione
PubChem	17801328

M. W.

88.019

CAS

Similarity

N/A

ID: 125129

1,3-dithietane

Data

M. F.

C2H4S2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3-Dithietane
PubChem	136129

M. W.

92.18316

CAS

287-53-6

Similarity

N/A

ID: 125130

propane-1,3-dithiol

$$$$ Data

M. F.

C3H8S2

Suppliers	Catalog Number
Sigma Aldrich	W358800 P50609 81800
Alfa Aesar	A15261

Database	Data ID
Wikipedia	1,3-Propanedithiol
PubChem	8013

M. W.

108.22562

CAS

109-80-8

Similarity

N/A

ID: 125131

1,3-thiazepine

Data

M. F.

C5H5NS

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,3-Thiazepine
PubChem	12444277

M. W.

111.1649

CAS

291-91-8

Similarity

N/A

ID: 125132

5H-1,4,2-dithiazole

Data

M. F.

C2H3NS2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,4,2-Dithiazole
PubChem	21943157

M. W.

105.18192

CAS

Similarity

N/A

ID: 125133

1,4,7-trithionane

$$$$ Data

M. F.

C6H12S3

Suppliers	Catalog Number
Sigma Aldrich	300802 93423

Database	Data ID
Wikipedia	1,4,7-Trithiacyclononane
PubChem	373835

M. W.

180.35448

CAS

6573-11-1

Similarity

N/A

ID: 125134

1,4-benzodioxine

Data

M. F.

C8H6O2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,4-Benzodioxine
PubChem	136071

M. W.

134.13204

CAS

255-37-8

Similarity

N/A

ID: 125135

but-2-yne-1,4-diol

$$$$ Data

M. F.

C4H6O2

Suppliers	Catalog Number
Sigma Aldrich	B103209 19180 19190
Alfa Aesar	A14539

Database	Data ID
Wikipedia	1,4-Butynediol
PubChem	8066

M. W.

86.08924

CAS

110-65-6

Similarity

N/A

ID: 125136

1,4-diamino-2,3,9,10-tetrahydroanthracene-9,10-dione

$$$$ Data

M. F.

C14H12N2O2

Suppliers	Catalog Number
TRC	D416280

Database	Data ID
Wikipedia	1,4-Diamino-2,3-dihydroanthraquinone
PubChem	5354979

M. W.

240.25728

CAS

81-63-0

Similarity

N/A

ID: 125137

2H-1,4-diazepine

Data

M. F.

C5H6N2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,4-Diazepine
PubChem	21940662

M. W.

94.11454

CAS

Similarity

N/A

ID: 125138

1,4-dibromobenzene

$$$$ Data More

M. F.

C6H4Br2

Suppliers	Catalog Number
Sigma Aldrich	D39029 33990
Alfa Aesar	A10517
Chemik	CHB53947

Database	Data ID
Wikipedia	1,4-Dibromobenzene
PubChem	7804

M. W.

235.90396

CAS

106-37-6

Similarity

N/A

ID: 125139

1,4-dichlorobut-2-ene

$$$$ Data

M. F.

C4H6Cl2

Suppliers	Catalog Number
Sigma Aldrich	324515 215082 35585

Database	Data ID
Wikipedia	1,4-Dichlorobut-2-ene
PubChem	642197

M. W.

124.99644

CAS

110-57-6

Similarity

N/A

ID: 125140

1,4-dioxine

Data

M. F.

C4H4O2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,4-Dioxin
PubChem	78968

M. W.

84.07336

CAS

290-67-5

Similarity

N/A

ID: 125141

1,4-thiazepine

Data

M. F.

C5H5NS

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,4-Thiazepine
PubChem	12444278

M. W.

111.1649

CAS

292-14-8

Similarity

N/A

ID: 125142

(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol

Data

M. F.

C6H12O5

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1,5-Anhydroglucitol
PubChem	64960

M. W.

164.15648

CAS

154-58-5

Similarity

N/A

ID: 125143

dimethyl(2-{3H,7H,8H,9H-pyrano[3,2-e]indol-1-yl}ethyl)amine

Data

M. F.

C15H20N2O

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1-(2-Dimethylaminoethyl)dihydropyrano(3,2-e)indole
PubChem	15011385

M. W.

244.3321

CAS

135360-97-3

Similarity

N/A

ID: 125144

1-(2-phenylphenyl)piperazine

Data

M. F.

C16H18N2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1-(2-Diphenyl)piperazine
PubChem	2737389

M. W.

238.32752

CAS

Similarity

N/A

ID: 125145

1-aminopropan-2-ol

$$$$ Data

M. F.

C3H9NO

Suppliers	Catalog Number
Sigma Aldrich	W396508 110248 09280

Database	Data ID
Wikipedia	1-Amino-2-propanol
PubChem	4

M. W.

75.10966

CAS

78-96-6

Similarity

N/A

ID: 125146

1-aminopropan-2-one

$$$$ Data

M. F.

C3H7NO

Suppliers	Catalog Number
ChemBridge	4035253
Bide Pharmatech	BD56480
A&J Pharmtech	AJA-O246

Database	Data ID
Wikipedia	1-Amino-2-propanone
PubChem	215

M. W.

73.09378

CAS

298-08-8

Similarity

N/A

ID: 125147

3-phenyl-1H-indol-1-amine

Data

M. F.

C14H12N2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1-Amino-3-phenylindole
PubChem	20337768

M. W.

208.25848

CAS

3929-81-5

Similarity

N/A

ID: 125148

(5-methoxy-2,3-dihydro-1H-inden-1-yl)methanamine

$$$$ Data

M. F.

C11H15NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O18859

Database	Data ID
Wikipedia	1-Aminomethyl-5-methoxyindane
PubChem	45091234

M. W.

177.2429

CAS

Similarity

N/A

ID: 125149

(1S,2R,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷....

Data

M. F.

C19H26O2

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1-Androstenedione
PubChem	11196935

M. W.

286.40854

CAS

571-40-4

Similarity

N/A

ID: 125150

1-benzyl-4-[2-(diphenylmethoxy)ethyl]piperidine

Data

M. F.

C27H31NO

Suppliers

Catalog Number

Database	Data ID
Wikipedia	1-Benzyl-4-(2-(diphenylmethoxy)ethyl)piperidine
PubChem	9952105

M. W.

385.54114

CAS

174643-75-5

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