Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C18H23NO4

Suppliers	Catalog Number
MP Biomedicals	05215672

Database	Data ID
PubChem	25021506

M. W.

317.37952

CAS

Similarity

N/A

ID: 110602

N-(2-methylphenyl)benzenesulfonamide

$$$$ Data

M. F.

C13H13NO2S

Suppliers	Catalog Number
MP Biomedicals	05215674

Database	Data ID
PubChem	87657

M. W.

247.31282

CAS

18457-86-8

Similarity

N/A

ID: 110603

disodium 4-formylbenzene-1,3-disulfonate

$$$$ Data

M. F.

C7H4Na2O7S2

Suppliers	Catalog Number
MP Biomedicals	05215681
Bide Pharmatech	BD20293

Database	Data ID
PubChem	169512

M. W.

310.212

CAS

33513-44-9

Similarity

N/A

ID: 110604

3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium...

$$$$ Data

M. F.

C18H26N2O6

Suppliers	Catalog Number
MP Biomedicals	05215683

Database	Data ID
PubChem	5860

M. W.

366.40884

CAS

52-88-0

Similarity

N/A

ID: 110605

benzyl({2-[benzyl(methyl)amino]ethyl})methylamine

$$$$ Data

M. F.

C18H24N2

Suppliers	Catalog Number
MP Biomedicals	05215686

Database	Data ID
PubChem	66017

M. W.

268.39656

CAS

102-18-1

Similarity

N/A

ID: 110606

zinc(2+) ion bis((dibenzylcarbamothioyl)sulfanide)

$$$$ Data

M. F.

C30H28N2S4Zn

Suppliers	Catalog Number
MP Biomedicals	05215687

Database	Data ID
PubChem	84610

M. W.

610.19672

CAS

14726-36-4

Similarity

N/A

ID: 110607

2-(dibenzylamino)ethan-1-ol

$$$$ Data

M. F.

C16H19NO

Suppliers	Catalog Number
MP Biomedicals	05215689
Enamine	EN300-85590

Database	Data ID
PubChem	22657

M. W.

241.32816

CAS

101-06-4

Similarity

N/A

ID: 110608

3,5-dibromo-2-hydroxybenzamide

$$$$ Data

M. F.

C7H5Br2NO2

Suppliers	Catalog Number
MP Biomedicals	05215694

Database	Data ID
PubChem	352428

M. W.

294.9281

CAS

17892-25-0

Similarity

N/A

ID: 110609

1,2,7-trihydroxy-9,10-dihydroanthracene-9,10-dione

$$$$ Data

M. F.

C14H8O5

Suppliers	Catalog Number
MP Biomedicals	05215702

Database	Data ID
Wikipedia	Anthrapurpurin
PubChem	1320

M. W.

256.21032

CAS

602-65-3

Similarity

N/A

ID: 110610

N-hydroxybenzenesulfonamide

$$$$ Data

M. F.

C6H7NO3S

Suppliers	Catalog Number
Sigma Aldrich	12600
MP Biomedicals	05215703
Enamine	EN300-15863

Database	Data ID
PubChem	69033

M. W.

173.18968

CAS

599-71-3

Similarity

N/A

ID: 110611

potassium {[hydroxy(phenyl)methylidene]amino}olate

$$$$ Data

M. F.

C7H6KNO2

Suppliers	Catalog Number
MP Biomedicals	05215705

Database	Data ID
PubChem	3808331

M. W.

175.22634

CAS

Similarity

N/A

ID: 110612

cadmium(2+) ion diammonium disulfate

$$$$ Data

M. F.

CdH8N2O8S2

Suppliers	Catalog Number
MP Biomedicals	05215714

Database	Data ID
PubChem	25021346

M. W.

340.61312

CAS

Similarity

N/A

ID: 110613

hexadecan-7-one

$$$$ Data

M. F.

C16H32O

Suppliers	Catalog Number
MP Biomedicals	05215717
Alfa Aesar	B25103

Database	Data ID
PubChem	98679

M. W.

240.42468

CAS

45206-91-5

Similarity

N/A

ID: 110614

3,5,5-trimethylcyclohex-2-en-1-one

$$$$ Data More

M. F.

C9H14O

Suppliers	Catalog Number
Sigma Aldrich	W355305 I18709 59190 (more...)
MP Biomedicals	05215719
Alfa Aesar	A14844

Database	Data ID
Wikipedia	Isophorone
PubChem	6544

M. W.

138.20686

CAS

78-59-1

Similarity

N/A

ID: 110615

1-(hexadecyloxy)-4-nitrobenzene

$$$$ Data

M. F.

C22H37NO3

Suppliers	Catalog Number
MP Biomedicals	05215724

Database	Data ID
PubChem	517801

M. W.

363.53408

CAS

102703-33-3

Similarity

N/A

ID: 110616

hexa-2,4-dien-1-yl acetate

$$$$ Data

M. F.

C8H12O2

Suppliers	Catalog Number
Sigma Aldrich	W413201 547158
MP Biomedicals	05215726
Alfa Aesar	L11050

Database	Data ID
PubChem	5363491

M. W.

140.17968

CAS

1516-17-2

Similarity

N/A

ID: 110617

selanylidenecadmium

$$$$ Data

M. F.

CdHSe

Suppliers	Catalog Number
Sigma Aldrich	662356 662445 662607 (more...)
MP Biomedicals	05215728 05218747

Database	Data ID
Wikipedia	Cadmium_selenide
PubChem	14784

M. W.

192.37894

CAS

1306-24-7

Similarity

N/A

ID: 110618

2-[tert-butyl(2-hydroxyethyl)amino]ethan-1-ol

$$$$ Data

M. F.

C8H19NO2

Suppliers	Catalog Number
Sigma Aldrich	455709 19882
MP Biomedicals	05215729

Database	Data ID
PubChem	62430

M. W.

161.24196

CAS

2160-93-2

Similarity

N/A

ID: 110619

hexa-2,4-dien-1-yl 2-methylpropanoate

$$$$ Data

M. F.

C10H16O2

Suppliers	Catalog Number
MP Biomedicals	05215730

Database	Data ID
PubChem	5978897

M. W.

168.23284

CAS

16491-24-0

Similarity

N/A

ID: 110620

tert-butyl benzoate

$$$$ Data

M. F.

C11H14O2

Suppliers	Catalog Number
MP Biomedicals	05215737

Database	Data ID
PubChem	69886

M. W.

178.22766

CAS

774-65-2

Similarity

N/A

ID: 110621

butyl octanoate

$$$$ Data

M. F.

C12H24O2

Suppliers	Catalog Number
MP Biomedicals	05215738

Database	Data ID
PubChem	11517

M. W.

200.31776

CAS

589-75-3

Similarity

N/A

ID: 110622

1,2-dibromobutane

$$$$ Data

M. F.

C4H8Br2

Suppliers	Catalog Number
Sigma Aldrich	252328
MP Biomedicals	05215740
Alfa Aesar	B20356

Database	Data ID
PubChem	10792

M. W.

215.91432

CAS

5408-86-6

Similarity

N/A

ID: 110623

1-butoxy-1-oxopropan-2-yl butanoate

$$$$ Data

M. F.

C11H20O4

Suppliers	Catalog Number
Sigma Aldrich	W219002 W219010
MP Biomedicals	05215744
Bide Pharmatech	BD119034

Database	Data ID
PubChem	24114

M. W.

216.2741

CAS

7492-70-8

Similarity

N/A

ID: 110624

cadmium(2+) ion bis(iminomethanide)

$$$$ Data

M. F.

C2CdN2

Suppliers	Catalog Number
MP Biomedicals	05215745

Database	Data ID
Wikipedia	Cadmium_cyanide
PubChem	68335

M. W.

164.4458

CAS

542-83-6

Similarity

N/A

ID: 110625

cadmium(2+) ion bis(4-cyclohexylbutanoate)

$$$$ Data

M. F.

C20H34CdO4

Suppliers	Catalog Number
MP Biomedicals	05215746
Alfa Aesar	41970

Database	Data ID
PubChem	108757

M. W.

450.89256

CAS

55700-14-6

Similarity

N/A

ID: 110626

dicaesium(1+) ion oxalate

$$$$ Data

M. F.

C2Cs2O4

Suppliers	Catalog Number
Sigma Aldrich	401277 21013
MP Biomedicals	05215765

Database	Data ID
PubChem	13628982

M. W.

353.8299

CAS

1068-63-9

Similarity

N/A

ID: 110627

calcium naphthalen-1-yl phosphate

$$$$ Data

M. F.

C10H7CaO4P

Suppliers	Catalog Number
MP Biomedicals	05215766

Database	Data ID
PubChem	116791

M. W.

262.211941

CAS

70675-10-4

Similarity

N/A

ID: 110628

trimethyl[(trimethylsilyl)sulfanyl]silane

$$$$ Data

M. F.

C6H18SSi2

Suppliers	Catalog Number
Sigma Aldrich	283134 52643
MP Biomedicals	05215769
Alfa Aesar	39556 44818

Database	Data ID
Wikipedia	Bis(trimethylsilyl)sulfide
PubChem	76920

M. W.

178.44312

CAS

3385-94-2

Similarity

N/A

ID: 110629

calcium didodecanoate

$$$$ Data

M. F.

C24H46CaO4

Suppliers	Catalog Number
MP Biomedicals	05215771

Database	Data ID
PubChem	9911040

M. W.

438.69764

CAS

4696-56-4

Similarity

N/A

ID: 110630

calcium but-2-enedioate

$$$$ Data

M. F.

C4H2CaO4

Suppliers	Catalog Number
MP Biomedicals	05215772

Database	Data ID
PubChem	6433512

M. W.

154.13428

CAS

19855-56-2

Similarity

N/A

ID: 110631

2-[(4-methylpyrimidin-2-yl)sulfanyl]acetic acid

$$$$ Data

M. F.

C7H8N2O2S

Suppliers	Catalog Number
MP Biomedicals	05215774
Alfa Aesar	L06671

Database	Data ID
PubChem	98782

M. W.

184.21562

CAS

46118-95-0

Similarity

N/A

ID: 110632

cadmium(2+) ion tellurite

$$$$ Data

M. F.

CdO3Te

Suppliers	Catalog Number
MP Biomedicals	05215775
Alfa Aesar	A17476

Database	Data ID
PubChem	167475

M. W.

288.0092

CAS

15851-44-2

Similarity

N/A

ID: 110633

4-oxo-1,3-dioxa-2-cadma-4-zirconacyclobutane

$$$$ Data

M. F.

CdO3Zr

Suppliers	Catalog Number
MP Biomedicals	05215776

Database	Data ID
PubChem	5057191

M. W.

251.6332

CAS

12139-23-0

Similarity

N/A

ID: 110634

dicalcium iron(2+) ion hexakis(iminomethanide)

$$$$ Data

M. F.

C6Ca2FeN6

Suppliers	Catalog Number
MP Biomedicals	05215778

Database	Data ID
PubChem	166920

M. W.

292.1054

CAS

13821-08-4

Similarity

N/A

ID: 110635

difluorocalcium

$$$$ Data

M. F.

CaF2

Suppliers	Catalog Number
Sigma Aldrich	378801 449717 202959 (more...)
MP Biomedicals	05215779

Database	Data ID
PubChem	24617

M. W.

78.0748064

CAS

7789-75-5

Similarity

N/A

ID: 110636

2,4,4,6-tetramethyl-3,5-dioxa-2,4,6-trisilaheptane

$$$$ Data

M. F.

C6H20O2Si3

Suppliers	Catalog Number
Sigma Aldrich	448621
MP Biomedicals	05215780
Alfa Aesar	L16520

Database	Data ID
PubChem	6327152

M. W.

208.4783

CAS

1189-93-1

Similarity

N/A

ID: 110637

octanenitrile

$$$$ Data

M. F.

C8H15N

Suppliers	Catalog Number
Sigma Aldrich	128538
MP Biomedicals	05215783
Alfa Aesar	B23338

Database	Data ID
PubChem	31286

M. W.

125.2114

CAS

124-12-9

Similarity

N/A

ID: 110638

calcium dibenzoate

$$$$ Data

M. F.

C14H10CaO4

Suppliers	Catalog Number
MP Biomedicals	05215785

Database	Data ID
Wikipedia	Calcium_benzoate
PubChem	62425

M. W.

282.3048

CAS

2090-05-3

Similarity

N/A

ID: 110639

selanylidenecadmium; sulfanylidenecadmium

$$$$ Data

M. F.

Cd2HSSe

Suppliers	Catalog Number
MP Biomedicals	05215787

Database	Data ID
PubChem	24884221

M. W.

336.85494

CAS

12626-36-7

Similarity

N/A

ID: 110640

tetraphenylsilane

$$$$ Data

M. F.

C24H20Si

Suppliers	Catalog Number
MP Biomedicals	05215788
Alfa Aesar	L04857

Database	Data ID
PubChem	66104

M. W.

336.5011

CAS

1048-08-4

Similarity

N/A

ID: 110641

calcium dioxoborinate

$$$$ Data

M. F.

B2CaH2O4

Suppliers	Catalog Number
Sigma Aldrich	11618
MP Biomedicals	05215790
Alfa Aesar	12988

Database	Data ID
PubChem	10290800

M. W.

127.71348

CAS

13701-64-9

Similarity

N/A

ID: 110642

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptade...

$$$$ Data

M. F.

C35H52O2

Suppliers	Catalog Number
MP Biomedicals	05215803

Database	Data ID
PubChem	632690

M. W.

504.78618

CAS

Similarity

N/A

ID: 110643

1-chloro-3-isocyanatobenzene

$$$$ Data More

M. F.

C7H4ClNO

Suppliers	Catalog Number
Sigma Aldrich	245682 25990
MP Biomedicals	05215804
Alfa Aesar	L11483

Database	Data ID
PubChem	17968

M. W.

153.56576

CAS

2909-38-8

Similarity

N/A

ID: 110644

4-chlorobenzene-1,2-dicarboxylic acid

$$$$ Data

M. F.

C8H5ClO4

Suppliers	Catalog Number
MP Biomedicals	05215806
Bide Pharmatech	BD23010

Database	Data ID
PubChem	6964

M. W.

200.5759

CAS

89-20-3

Similarity

N/A

ID: 110645

(2E)-1,1-diethoxyhex-2-ene

$$$$ Data

M. F.

C10H20O2

Suppliers	Catalog Number
Sigma Aldrich	277428
MP Biomedicals	05215809

Database	Data ID
PubChem	5365137

M. W.

172.2646

CAS

54306-00-2

Similarity

N/A

ID: 110646

1,1-dimethoxyhex-2-ene

$$$$ Data

M. F.

C8H16O2

Suppliers	Catalog Number
MP Biomedicals	05215812

Database	Data ID
PubChem	6436486

M. W.

144.21144

CAS

18318-83-7

Similarity

N/A

ID: 110647

2-chloronaphthalene

$$$$ Data

M. F.

C10H7Cl

Suppliers	Catalog Number
MP Biomedicals	05215814
Bide Pharmatech	BD73856
A&J Pharmtech	AJA-O11918

Database	Data ID
PubChem	7056

M. W.

162.61558

CAS

91-58-7

Similarity

N/A

ID: 110648

(4-chloro-3-nitrophenyl)arsonic acid

$$$$ Data

M. F.

C6H5AsClNO5

Suppliers	Catalog Number
MP Biomedicals	05215822

Database	Data ID
PubChem	224877

M. W.

281.4822

CAS

5430-08-0

Similarity

N/A

ID: 110649

1,1-diethoxyhept-2-ene

$$$$ Data

M. F.

C11H22O2

Suppliers	Catalog Number
MP Biomedicals	05215824

Database	Data ID
PubChem	6538044

M. W.

186.29118

CAS

20810-22-4

Similarity

N/A

ID: 110650

(2E)-hex-2-en-1-ol

$$$$ Data

M. F.

C6H12O

Suppliers	Catalog Number
Sigma Aldrich	132667 W256218 53057
MP Biomedicals	05215829
Alfa Aesar	A13272

Database	Data ID
PubChem	5318042

M. W.

100.15888

CAS

928-95-0

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