Chembase list of 866358 unique molecular structures

4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid

$$$$ Data

M. F.

C10H10N2O4S

Suppliers	Catalog Number
Sigma Aldrich	134163
Bide Pharmatech	BD23020
A&J Pharmtech	AJA-O11857 AJA-O11343

Database	Data ID
PubChem	66638

M. W.

254.2624

CAS

89-36-1

Similarity

N/A

ID: 147152

3-(1-hydroxyethylidene)pentane-2,4-dione

$$$$ Data

M. F.

C7H10O3

Suppliers	Catalog Number
Sigma Aldrich	147389

Database	Data ID
PubChem	540284

M. W.

142.1525

CAS

815-68-9

Similarity

N/A

ID: 147153

methyl(prop-2-yn-1-yl)amine

$$$$ Data

M. F.

C4H7N

Suppliers	Catalog Number
Sigma Aldrich	150223 68897
TRC	M326535
Chemik	CHB86312

Database	Data ID
PubChem	96160

M. W.

69.10508

CAS

35161-71-8

Similarity

N/A

ID: 147154

(1R,4R)-5-ethylidenebicyclo[2.2.1]hept-2-ene

$$$$ Data

M. F.

C9H12

Suppliers	Catalog Number
Sigma Aldrich	151467

Database	Data ID
PubChem	10909559

M. W.

120.19158

CAS

16219-75-3

Similarity

N/A

ID: 147155

5,10-dioxatricyclo[7.1.0.0⁴,⁶]decane

$$$$ Data

M. F.

C8H12O2

Suppliers	Catalog Number
Sigma Aldrich	160466

Database	Data ID
PubChem	91447

M. W.

140.17968

CAS

27035-39-8

Similarity

N/A

ID: 147156

3-chloropropyl acetate

$$$$ Data

M. F.

C5H9ClO2

Suppliers	Catalog Number
Sigma Aldrich	166561
Alfa Aesar	B25013

Database	Data ID
PubChem	12334

M. W.

136.57676

CAS

628-09-1

Similarity

N/A

ID: 147157

potassium (²H)

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	176761

Database	Data ID
PubChem	3084427

M. W.

55.0977

CAS

24572-01-8

Similarity

N/A

ID: 147158

(1S,2S,4R)-bicyclo[2.2.1]heptan-2-ol

$$$$ Data

M. F.

C7H12O

Suppliers	Catalog Number
Sigma Aldrich	179590

Database	Data ID
PubChem	11040657

M. W.

112.16958

CAS

497-37-0

Similarity

N/A

ID: 147159

(S)-((1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfinate)

$$$$ Data

M. F.

C17H26O2S

Suppliers	Catalog Number
Sigma Aldrich	278750

Database	Data ID
PubChem	10613745

M. W.

294.45214

CAS

1517-82-4

Similarity

N/A

ID: 147160

nonadecan-1-ol

$$$$ Data

M. F.

C19H40O

Suppliers	Catalog Number
Sigma Aldrich	286842

Database	Data ID
PubChem	80281

M. W.

284.5203

CAS

1454-84-8

Similarity

N/A

ID: 147161

3-methyl-1-(4-methylphenyl)triaz-1-ene

$$$$ Data

M. F.

C8H11N3

Suppliers	Catalog Number
Sigma Aldrich	139335

Database	Data ID
PubChem	30492

M. W.

149.19304

CAS

21124-13-0

Similarity

N/A

ID: 147162

tert-butyl 2,4,5-trichlorophenyl carbonate

$$$$ Data

M. F.

C11H11Cl3O3

Suppliers	Catalog Number
Sigma Aldrich	150207

Database	Data ID
PubChem	86887

M. W.

297.56224

CAS

16965-08-5

Similarity

N/A

ID: 147163

methyl 2-chloro-2-oxoacetate

$$$$ Data

M. F.

C3H3ClO3

Suppliers	Catalog Number
Sigma Aldrich	151440 75754
Alfa Aesar	L13258

Database	Data ID
PubChem	79846

M. W.

122.50712

CAS

5781-53-3

Similarity

N/A

ID: 147164

diethyl [(ethylsulfanyl)methyl]phosphonate

$$$$ Data

M. F.

C7H17O3PS

Suppliers	Catalog Number
Sigma Aldrich	156531

Database	Data ID
PubChem	97655

M. W.

212.246841

CAS

54091-78-0

Similarity

N/A

ID: 147165

dodecanedioic acid diamine

$$$$ Data

M. F.

C12H28N2O4

Suppliers	Catalog Number
Sigma Aldrich	338079 44055

Database	Data ID
PubChem	71311262

M. W.

264.36172

CAS

72447-43-9

Similarity

N/A

ID: 147166

(acetyloxy)ferrio acetate

$$$$ Data

M. F.

C4H6FeO4

Suppliers	Catalog Number
Sigma Aldrich	517933 339199

Database	Data ID
PubChem	3816564

M. W.

173.93304

CAS

3094-87-9

Similarity

N/A

ID: 147167

dipotassium hydrogen (²H)phosphate

$$$$ Data

M. F.

HK2O4P

Suppliers	Catalog Number
Sigma Aldrich	340448

Database	Data ID
PubChem	22812717

M. W.

174.175901

CAS

22387-03-7

Similarity

N/A

ID: 147168

disamarium(3+) ion octahydrate trisulfate

$$$$ Data

M. F.

H16O20S3Sm2

Suppliers	Catalog Number
Sigma Aldrich	325880 204285
Alfa Aesar	14601

Database	Data ID
PubChem	71311263

M. W.

733.03004

CAS

13465-58-2

Similarity

N/A

ID: 147169

disodium hexachloroiridiumdiuide hexahydrate

$$$$ Data

M. F.

Cl6H12IrNa2O6

Suppliers	Catalog Number
Sigma Aldrich	209007

Database	Data ID
PubChem	19849276

M. W.

559.00622

CAS

19567-78-3

Similarity

N/A

ID: 147170

1,3-diphenoxybenzene

$$$$ Data

M. F.

C18H14O2

Suppliers	Catalog Number
Sigma Aldrich	232637
Alfa Aesar	A16647

Database	Data ID
PubChem	76911

M. W.

262.30256

CAS

3379-38-2

Similarity

N/A

ID: 147171

tris(propan-2-yl)silane

$$$$ Data

M. F.

C9H22Si

Suppliers	Catalog Number
Sigma Aldrich	233781 92095
Alfa Aesar	L09585
Enamine	EN300-117959

Database	Data ID
PubChem	6327611

M. W.

158.35648

CAS

6485-79-6

Similarity

N/A

ID: 147172

1,4-dichloro-2-isocyanatobenzene

$$$$ Data

M. F.

C7H3Cl2NO

Suppliers	Catalog Number
Sigma Aldrich	250961
Alfa Aesar	L09735
Enamine	EN300-42846

Database	Data ID
PubChem	79360

M. W.

188.01082

CAS

5392-82-5

Similarity

N/A

ID: 147173

(1s,4s)-bicyclo[2.2.1]hepta-2,5-diene

$$$$ Data

M. F.

C7H8

Suppliers	Catalog Number
Sigma Aldrich	B33803 14349

Database	Data ID
PubChem	8473

M. W.

92.13842

CAS

121-46-0

Similarity

N/A

ID: 147174

(1Z,5E,9E)-cyclododeca-1,5,9-triene

$$$$ Data

M. F.

C12H18

Suppliers	Catalog Number
Sigma Aldrich	C97482
Alfa Aesar	B20418

Database	Data ID
PubChem	6262774

M. W.

162.27132

CAS

706-31-0

Similarity

N/A

ID: 147175

2,6-dimethyl naphthalene-2,6-dicarboxylate

$$$$ Data

M. F.

C14H12O4

Suppliers	Catalog Number
Sigma Aldrich	D171301 70230
Alfa Aesar	L17689

Database	Data ID
PubChem	61225

M. W.

244.24268

CAS

840-65-3

Similarity

N/A

ID: 147176

4-({bis[(4-oxopent-2-en-2-yl)oxy]ferrio}oxy)pent-3-en-2-one

$$$$ Data

M. F.

C15H21FeO6

Suppliers	Catalog Number
Sigma Aldrich	517003 F300 44920

Database	Data ID
PubChem	54669729

M. W.

353.16864

CAS

14024-18-1

Similarity

N/A

ID: 147177

sodium 4-methylbenzene-1-sulfinate hydrate

$$$$ Data

M. F.

C7H9NaO3S

Suppliers	Catalog Number
Sigma Aldrich	T35807

Database	Data ID
PubChem	23682957

M. W.

196.19933

CAS

207801-20-5

Similarity

N/A

ID: 147178

tris(prop-2-yn-1-yl)amine

$$$$ Data

M. F.

C9H9N

Suppliers	Catalog Number
Sigma Aldrich	T84964

Database	Data ID
PubChem	23351

M. W.

131.17446

CAS

6921-29-5

Similarity

N/A

ID: 147179

2-phenylethyl 2-methylbut-2-enoate

$$$$ Data

M. F.

C13H16O2

Suppliers	Catalog Number
Sigma Aldrich	W287008

Database	Data ID
PubChem	5357002

M. W.

204.26494

CAS

55719-85-2

Similarity

N/A

ID: 147180

(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2S)-2-hydroxypropanoate

$$$$ Data

M. F.

C13H24O3

Suppliers	Catalog Number
Sigma Aldrich	W374806

Database	Data ID
PubChem	7076215

M. W.

228.32786

CAS

185915-25-7

Similarity

N/A

ID: 147181

ethyl (4E)-oct-4-enoate

$$$$ Data

M. F.

C10H18O2

Suppliers	Catalog Number
Sigma Aldrich	W526304

Database	Data ID
PubChem	5352799

M. W.

170.24872

CAS

78989-37-4

Similarity

N/A

ID: 147182

sodium (¹⁵N)nitrite

$$$$ Data

M. F.

NNaO2

Suppliers	Catalog Number
Sigma Aldrich	490814

Database	Data ID
PubChem	23662135

M. W.

69.9886789

CAS

68378-96-1

Similarity

N/A

ID: 147183

1-(1-hydroxycyclopentyl)cyclopentan-1-ol

$$$$ Data

M. F.

C10H18O2

Suppliers	Catalog Number
Sigma Aldrich	495468

Database	Data ID
PubChem	291783

M. W.

170.24872

CAS

5181-75-9

Similarity

N/A

ID: 147184

bromo(pentyl)zinc

$$$$ Data

M. F.

C5H11BrZn

Suppliers	Catalog Number
Sigma Aldrich	499285

Database	Data ID
PubChem	4302461

M. W.

216.42484

CAS

308796-10-3

Similarity

N/A

ID: 147185

2-isocyanato-3,4-dimethyl-1-nitrobenzene

$$$$ Data

M. F.

C9H8N2O3

Suppliers	Catalog Number
Sigma Aldrich	512044

Database	Data ID
PubChem	3372377

M. W.

192.17142

CAS

302912-25-0

Similarity

N/A

ID: 147186

(3-methylphenyl)(phenyl)methanone

$$$$ Data

M. F.

C14H12O

Suppliers	Catalog Number
Sigma Aldrich	198056
Alfa Aesar	A19568 B25661
Chemik	CHB86012

Database	Data ID
PubChem	69511

M. W.

196.24448

CAS

643-65-2

Similarity

N/A

ID: 147187

bis(methanidylidyneoxidanium) bis(triphenylphosphane) nickel

$$$$ Data

M. F.

C38H30NiO2P2

Suppliers	Catalog Number
Sigma Aldrich	213934

Database	Data ID
PubChem	6097237

M. W.

639.284522

CAS

13007-90-4

Similarity

N/A

ID: 147188

argentio 2,2,2-trifluoroacetate

$$$$ Data

M. F.

C2AgF3O2

Suppliers	Catalog Number
Sigma Aldrich	T62405 482307

Database	Data ID
PubChem	4577573

M. W.

220.8836096

CAS

2966-50-9

Similarity

N/A

ID: 147189

2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one

$$$$ Data

M. F.

C10H16O

Suppliers	Catalog Number
Sigma Aldrich	W356506 218286 37275 (more...)

Database	Data ID
PubChem	24473

M. W.

152.23344

CAS

5524-05-0

Similarity

N/A

ID: 147190

bis(propan-2-ylidene)hydrazine

$$$$ Data

M. F.

C6H12N2

Suppliers	Catalog Number
Sigma Aldrich	273155

Database	Data ID
PubChem	79085

M. W.

112.17288

CAS

627-70-3

Similarity

N/A

ID: 147191

(1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbaldehyde

$$$$ Data

M. F.

C8H10O

Suppliers	Catalog Number
Sigma Aldrich	109371 14352

Database	Data ID
PubChem	12039384

M. W.

122.1644

CAS

5453-80-5

Similarity

N/A

ID: 147192

1,4-dimethylcyclohexane

$$$$ Data

M. F.

C8H16

Suppliers	Catalog Number
Sigma Aldrich	110507

Database	Data ID
PubChem	11523

M. W.

112.21264

CAS

589-90-2

Similarity

N/A

ID: 147193

[2-(1H-indol-3-yl)ethyl](methyl)amine

$$$$ Data

M. F.

C11H14N2

Suppliers	Catalog Number
Sigma Aldrich	115312
TRC	M331920

Database	Data ID
PubChem	6088

M. W.

174.24226

CAS

942-27-8

Similarity

N/A

ID: 147194

[(2R,3R,4R)-3,4-bis(benzoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl benzoate

$$$$ Data

M. F.

C27H22O7

Suppliers	Catalog Number
Sigma Aldrich	466700

Database	Data ID
PubChem	12903109

M. W.

458.45938

CAS

34948-79-3

Similarity

N/A

ID: 147195

1-fluoro-2-isocyanato-3-(trifluoromethyl)benzene

$$$$ Data

M. F.

C8H3F4NO

Suppliers	Catalog Number
Sigma Aldrich	472204

Database	Data ID
PubChem	2733381

M. W.

205.1091328

CAS

190774-53-9

Similarity

N/A

ID: 147196

tert-butyl N,N-bis(prop-2-en-1-yl)carbamate

$$$$ Data

M. F.

C11H19NO2

Suppliers	Catalog Number
Sigma Aldrich	474800

Database	Data ID
PubChem	5107724

M. W.

197.27406

CAS

151259-38-0

Similarity

N/A

ID: 147197

5-tert-butyl-2-hydroxybenzaldehyde

$$$$ Data

M. F.

C11H14O2

Suppliers	Catalog Number
Sigma Aldrich	477532
A&J Pharmtech	AJA-O178

Database	Data ID
PubChem	1475090

M. W.

178.22766

CAS

2725-53-3

Similarity

N/A

ID: 147198

benzyl N-(3-hydroxypropyl)carbamate

$$$$ Data

M. F.

C11H15NO3

Suppliers	Catalog Number
Sigma Aldrich	478709 95903
Bide Pharmatech	BD0634

Database	Data ID
PubChem	562256

M. W.

209.2417

CAS

34637-22-4

Similarity

N/A

ID: 147199

2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepine; 4-methylbenzene-1-sulfonic acid

$$$$ Data

M. F.

C16H24N2O3S

Suppliers	Catalog Number
Sigma Aldrich	480258

Database	Data ID
PubChem	16213214

M. W.

324.43836

CAS

51376-18-2

Similarity

N/A

ID: 147200

$$$$ Data

M. F.

C8H7O3

Suppliers	Catalog Number
Sigma Aldrich	482684

Database	Data ID
PubChem	519541

M. W.

151.13938

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