Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C14H13OP

Suppliers	Catalog Number
Apollo Scientific	OR22135

Database	Data ID
PubChem	420363

M. W.

228.226181

CAS

Similarity

N/A

ID: 79652

9,10-dihydrophenanthrene

$$$$ Data

M. F.

C14H12

Suppliers	Catalog Number
Sigma Aldrich	D106003 37349
Apollo Scientific	OR22136

Database	Data ID
PubChem	13058

M. W.

180.24508

CAS

776-35-2

Similarity

N/A

ID: 79653

methyl 2-iodo-3-nitrobenzoate

$$$$ Data

M. F.

C8H6INO4

Suppliers	Catalog Number
Apollo Scientific	OR22137

Database	Data ID
PubChem	264093

M. W.

307.04201

CAS

Similarity

N/A

ID: 79654

3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione

$$$$ Data

M. F.

C12H18O3

Suppliers	Catalog Number
Apollo Scientific	OR22138

Database	Data ID
PubChem	2775293

M. W.

210.26952

CAS

72242-65-0

Similarity

N/A

ID: 79655

1-phenyl-3-(thiophen-2-yl)prop-2-en-1-one

$$$$ Data

M. F.

C13H10OS

Suppliers	Catalog Number
Apollo Scientific	OR22140

Database	Data ID
PubChem	5376088

M. W.

214.2829

CAS

Similarity

N/A

ID: 79656

3-phenyl-1-(thiophen-3-yl)prop-2-en-1-one

$$$$ Data

M. F.

C13H10OS

Suppliers	Catalog Number
Apollo Scientific	OR22142

Database	Data ID
PubChem	5708559

M. W.

214.2829

CAS

Similarity

N/A

ID: 79657

9-(1-hydroxy-1-phenylpropan-2-yl)-9-methyl-9-azatricyclo[9.4.0.0^{2,7}]pentadeca...

$$$$ Data

M. F.

C24H26INO

Suppliers	Catalog Number
Apollo Scientific	OR22143

Database	Data ID
PubChem	2775299

M. W.

471.37381

CAS

Similarity

N/A

ID: 79658

1-phenyl-3-(thiophen-3-yl)prop-2-en-1-one

$$$$ Data

M. F.

C13H10OS

Suppliers	Catalog Number
Apollo Scientific	OR22145

Database	Data ID
PubChem	5708560

M. W.

214.2829

CAS

Similarity

N/A

ID: 79659

3-phenyl-1-(thiophen-2-yl)prop-2-en-1-one

$$$$ Data

M. F.

C13H10OS

Suppliers	Catalog Number
Apollo Scientific	OR22146

Database	Data ID
PubChem	5702653

M. W.

214.2829

CAS

3988-77-0

Similarity

N/A

ID: 79660

1-[bis(4-nitrophenyl)methyl]-4-nitrobenzene

$$$$ Data

M. F.

C19H13N3O6

Suppliers	Catalog Number
Apollo Scientific	OR22148

Database	Data ID
PubChem	223402

M. W.

379.32302

CAS

Similarity

N/A

ID: 79661

2-nitrobenzene-1,3,5-triol

$$$$ Data

M. F.

C6H5NO5

Suppliers	Catalog Number
Sigma Aldrich	579629
Alfa Aesar	A13694
Apollo Scientific	OR22149

Database	Data ID
PubChem	85509

M. W.

171.1076

CAS

16600-92-3

Similarity

N/A

ID: 79662

3-bromo-N-(4-chloro-2-nitrophenyl)butanamide

$$$$ Data

M. F.

C10H10BrClN2O3

Suppliers	Catalog Number
Apollo Scientific	OR22150

Database	Data ID
PubChem	2775305

M. W.

321.555

CAS

Similarity

N/A

ID: 79663

cyclodecanone

$$$$ Data

M. F.

C10H18O

Suppliers	Catalog Number
Sigma Aldrich	C3510 C96605 28698
Apollo Scientific	OR22154

Database	Data ID
PubChem	73918

M. W.

154.24932

CAS

1502-06-3

Similarity

N/A

ID: 79664

cyclododecanone

$$$$ Data More

M. F.

C12H22O

Suppliers	Catalog Number
Sigma Aldrich	C97458 28730
Alfa Aesar	L11563
Apollo Scientific	OR22155

Database	Data ID
PubChem	13246

M. W.

182.30248

CAS

830-13-7

Similarity

N/A

ID: 79665

cyclotridecanone

$$$$ Data

M. F.

C13H24O

Suppliers	Catalog Number
Sigma Aldrich	160636
Apollo Scientific	OR22156

Database	Data ID
PubChem	79114

M. W.

196.32906

CAS

832-10-0

Similarity

N/A

ID: 79666

cycloundecanone

$$$$ Data

M. F.

C11H20O

Suppliers	Catalog Number
Sigma Aldrich	101869 30023
Apollo Scientific	OR22157

Database	Data ID
PubChem	13420

M. W.

168.2759

CAS

878-13-7

Similarity

N/A

ID: 79667

5-methylbicyclo[2.2.1]hept-2-ene

$$$$ Data

M. F.

C8H12

Suppliers	Catalog Number
Apollo Scientific	OR22158

Database	Data ID
PubChem	101870

M. W.

108.18088

CAS

Similarity

N/A

ID: 79668

2-methyl-3-phenylthiophene

$$$$ Data

M. F.

C11H10S

Suppliers	Catalog Number
Apollo Scientific	OR22159

Database	Data ID
PubChem	2775308

M. W.

174.2621

CAS

Similarity

N/A

ID: 79669

4-methyl-2-phenylthiophene

$$$$ Data

M. F.

C11H10S

Suppliers	Catalog Number
Apollo Scientific	OR22160

Database	Data ID
PubChem	2775310

M. W.

174.2621

CAS

Similarity

N/A

ID: 79670

tricyclo[3.2.0.0^{2,7}]heptane

$$$$ Data

M. F.

C7H10

Suppliers	Catalog Number
Apollo Scientific	OR22161

Database	Data ID
PubChem	2775311

M. W.

94.1543

CAS

Similarity

N/A

ID: 79671

(1R,2S,4R,6S)-tricyclo[2.2.1.0^{2,6}]heptane

$$$$ Data

M. F.

C7H10

Suppliers	Catalog Number
Apollo Scientific	OR22162

Database	Data ID
PubChem	78962

M. W.

94.1543

CAS

Similarity

N/A

ID: 79672

bicyclo[3.2.2]nonane

$$$$ Data

M. F.

C9H16

Suppliers	Catalog Number
Apollo Scientific	OR22163

Database	Data ID
PubChem	136111

M. W.

124.22334

CAS

Similarity

N/A

ID: 79673

non-4-ene

$$$$ Data

M. F.

C9H18

Suppliers	Catalog Number
Sigma Aldrich	418358 74360
Apollo Scientific	OR22164

Database	Data ID
PubChem	5364454

M. W.

126.23922

CAS

2198-23-4

Similarity

N/A

ID: 79674

4-chloro-4-methylpentanenitrile

$$$$ Data

M. F.

C6H10ClN

Suppliers	Catalog Number
Apollo Scientific	OR22165

Database	Data ID
PubChem	2775314

M. W.

131.6033

CAS

72144-70-8

Similarity

N/A

ID: 79675

1,4-dichloro-4-methylpentane

$$$$ Data

M. F.

C6H12Cl2

Suppliers	Catalog Number
Apollo Scientific	OR22166

Database	Data ID
PubChem	2775315

M. W.

155.06548

CAS

Similarity

N/A

ID: 79676

1-chloro-3-methylbut-2-ene

$$$$ Data More

M. F.

C5H9Cl

Suppliers	Catalog Number
Sigma Aldrich	303259
Alfa Aesar	A16545
Apollo Scientific	OR22167

Database	Data ID
PubChem	10429

M. W.

104.57796

CAS

503-60-6

Similarity

N/A

ID: 79677

4-methylpent-3-enenitrile

$$$$ Data

M. F.

C6H9N

Suppliers	Catalog Number
Apollo Scientific	OR22168

Database	Data ID
PubChem	638380

M. W.

95.14236

CAS

Similarity

N/A

ID: 79678

4-methylpent-4-enenitrile

$$$$ Data

M. F.

C6H9N

Suppliers	Catalog Number
Apollo Scientific	OR22169

Database	Data ID
PubChem	2775316

M. W.

95.14236

CAS

Similarity

N/A

ID: 79679

6-hydroxypyridazine-3-carbaldehyde

$$$$ Data

M. F.

C5H4N2O2

Suppliers	Catalog Number
Apollo Scientific	OR2217

Database	Data ID
PubChem	37818559

M. W.

124.09746

CAS

933734-91-9

Similarity

N/A

ID: 79680

methyl 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetate

$$$$ Data

M. F.

C13H13NO3

Suppliers	Catalog Number
Apollo Scientific	OR22171

Database	Data ID
PubChem	2775318

M. W.

231.24722

CAS

103788-64-3

Similarity

N/A

ID: 79681

1,3-dibromo-2,2-bis(bromomethyl)propane

$$$$ Data

M. F.

C5H8Br4

Suppliers	Catalog Number
Sigma Aldrich	P4801 76650
MP Biomedicals	05208494
Apollo Scientific	OR22172

Database	Data ID
PubChem	76701

M. W.

387.73302

CAS

3229-00-3

Similarity

N/A

ID: 79682

2-{[(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}acetic acid

$$$$ Data

M. F.

C12H22O3

Suppliers	Catalog Number
Sigma Aldrich	448397 63683
Apollo Scientific	OR22173

Database	Data ID
PubChem	2733292

M. W.

214.30128

CAS

94133-41-2

Similarity

N/A

ID: 79683

N-(6-chloro-2-methyl-3-nitrophenyl)acetamide

$$$$ Data

M. F.

C9H9ClN2O3

Suppliers	Catalog Number
Apollo Scientific	OR22174

Database	Data ID
PubChem	2775321

M. W.

228.63236

CAS

Similarity

N/A

ID: 79684

2-(trichloromethyl)benzonitrile

$$$$ Data

M. F.

C8H4Cl3N

Suppliers	Catalog Number
Apollo Scientific	OR22175

Database	Data ID
PubChem	305285

M. W.

220.48306

CAS

Similarity

N/A

ID: 79685

6-[(5-carboxypyridin-2-yl)disulfanyl]pyridine-3-carboxylic acid

$$$$ Data

M. F.

C12H8N2O4S2

Suppliers	Catalog Number
Sigma Aldrich	D6307 373605
Apollo Scientific	OR22176

Database	Data ID
PubChem	85040

M. W.

308.33292

CAS

15658-35-2

Similarity

N/A

ID: 79686

4-amino-3-nitrobenzene-1-sulfonic acid

$$$$ Data

M. F.

C6H6N2O5S

Suppliers	Catalog Number
Maybridge	BTB10806
Apollo Scientific	OR22177

Database	Data ID
PubChem	69227

M. W.

218.18724

CAS

616-84-2

Similarity

N/A

ID: 79687

3-amino-4-hydroxy-N,N-dimethylbenzene-1-sulfonamide

$$$$ Data More

M. F.

C8H12N2O3S

Suppliers	Catalog Number
Maybridge	BTB10812
Apollo Scientific	OR22180
Enamine	EN300-30586

Database	Data ID
PubChem	90667

M. W.

216.25748

CAS

24962-75-2

Similarity

N/A

ID: 79688

1-butoxy-5-chloro-4-ethoxy-2-nitrobenzene

$$$$ Data

M. F.

C12H16ClNO4

Suppliers	Catalog Number
Apollo Scientific	OR22182

Database	Data ID
PubChem	2775326

M. W.

273.71274

CAS

Similarity

N/A

ID: 79689

1-methyl-4-[(triphenyl-$l^{5}-phosphanylidene)amino]-1,2-dihydroquinolin-2-one

$$$$ Data

M. F.

C28H23N2OP

Suppliers	Catalog Number
Apollo Scientific	OR22183

Database	Data ID
PubChem	2775327

M. W.

434.468781

CAS

Similarity

N/A

ID: 79690

2,4,6-trichlorobenzene-1,3-diol

$$$$ Data

M. F.

C6H3Cl3O2

Suppliers	Catalog Number
Apollo Scientific	OR22184

Database	Data ID
PubChem	93100

M. W.

213.44582

CAS

Similarity

N/A

ID: 79691

2,4-dichloro-3-phenylquinoline

$$$$ Data

M. F.

C15H9Cl2N

Suppliers	Catalog Number
Maybridge	BTB10856
Apollo Scientific	OR22186

Database	Data ID
PubChem	736399

M. W.

274.14466

CAS

108832-15-1

Similarity

N/A

ID: 79692

9-{[4-(hexyloxy)phenyl]methylidene}-2,4,5,7-tetranitro-9H-fluorene

$$$$ Data

M. F.

C26H22N4O9

Suppliers	Catalog Number
Apollo Scientific	OR22187

Database	Data ID
PubChem	2775329

M. W.

534.47428

CAS

Similarity

N/A

ID: 79693

2,4,7-trinitro-9H-fluorene

$$$$ Data

M. F.

C13H7N3O6

Suppliers	Catalog Number
Apollo Scientific	OR22188

Database	Data ID
PubChem	214794

M. W.

301.21118

CAS

Similarity

N/A

ID: 79694

2,4,5,7-tetranitro-9H-fluorene

$$$$ Data

M. F.

C13H6N4O8

Suppliers	Catalog Number
Apollo Scientific	OR22189

Database	Data ID
PubChem	2775331

M. W.

346.20874

CAS

Similarity

N/A

ID: 79695

2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylic acid

$$$$ Data

M. F.

C14H5N3O9

Suppliers	Catalog Number
Apollo Scientific	OR22190

Database	Data ID
PubChem	2775332

M. W.

359.2042

CAS

Similarity

N/A

ID: 79696

4,5,7-trinitro-9-oxo-9H-fluorene-2-carboxylic acid

$$$$ Data

M. F.

C14H5N3O9

Suppliers	Catalog Number
Apollo Scientific	OR22191

Database	Data ID
PubChem	2775334

M. W.

359.2042

CAS

Similarity

N/A

ID: 79697

2-iodo-9H-fluoren-9-one

$$$$ Data

M. F.

C13H7IO

Suppliers	Catalog Number
Apollo Scientific	OR22192

Database	Data ID
PubChem	248617

M. W.

306.09855

CAS

3096-46-6

Similarity

N/A

ID: 79698

2-(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)propanedinitrile

$$$$ Data

M. F.

C16H4N6O8

Suppliers	Catalog Number
Apollo Scientific	OR22193

Database	Data ID
PubChem	632373

M. W.

408.23836

CAS

Similarity

N/A

ID: 79699

methyl 9-oxo-9H-fluorene-4-carboxylate

$$$$ Data

M. F.

C15H10O3

Suppliers	Catalog Number
Maybridge	BTB10905
Apollo Scientific	OR22194

Database	Data ID
PubChem	272047

M. W.

238.2381

CAS

4269-19-6

Similarity

N/A

ID: 79700

N-decyl-9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxamide

$$$$ Data

M. F.

C27H26N6O7

Suppliers	Catalog Number
Apollo Scientific	OR22195

Database	Data ID
PubChem	2775335

M. W.

546.53134

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