Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C19H18Si

Suppliers	Catalog Number
MP Biomedicals	05219537
Alfa Aesar	L10995

Database	Data ID
PubChem	522714

M. W.

274.43172

CAS

791-29-7

Similarity

N/A

ID: 111502

2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione

$$$$ Data

M. F.

C9H10O2

Suppliers	Catalog Number
MP Biomedicals	05219543

Database	Data ID
PubChem	70291

M. W.

150.1745

CAS

935-92-2

Similarity

N/A

ID: 111503

chlorotriphenylsilane

$$$$ Data

M. F.

C18H15ClSi

Suppliers	Catalog Number
Sigma Aldrich	114162 93008
MP Biomedicals	05219545
Alfa Aesar	A13678

Database	Data ID
PubChem	6458

M. W.

294.8502

CAS

76-86-8

Similarity

N/A

ID: 111504

dichlorotriphenylstibane

$$$$ Data

M. F.

C18H15Cl2Sb

Suppliers	Catalog Number
Sigma Aldrich	135097
MP Biomedicals	05219546

Database	Data ID
PubChem	11662

M. W.

423.9777

CAS

594-31-0

Similarity

N/A

ID: 111505

triphenylmethanol

$$$$ Data More

M. F.

C19H16O

Suppliers	Catalog Number
Sigma Aldrich	134848 93060
MP Biomedicals	05219549
Alfa Aesar	A10366

Database	Data ID
Wikipedia	Triphenylmethanol
PubChem	6457

M. W.

260.32974

CAS

76-84-6

Similarity

N/A

ID: 111506

(bromodiphenylmethyl)benzene

$$$$ Data

M. F.

C19H15Br

Suppliers	Catalog Number
Sigma Aldrich	T83607 18560
MP Biomedicals	05219562
Alfa Aesar	A12864

Database	Data ID
PubChem	11692

M. W.

323.2264

CAS

596-43-0

Similarity

N/A

ID: 111507

chrysen-2-amine

$$$$ Data

M. F.

C18H13N

Suppliers	Catalog Number
MP Biomedicals	05219563

Database	Data ID
PubChem	13092

M. W.

243.30252

CAS

789-47-9

Similarity

N/A

ID: 111508

triphenyl phosphite

$$$$ Data More

M. F.

C18H15O3P

Suppliers	Catalog Number
Sigma Aldrich	T84654 93120
MP Biomedicals	05219575
Alfa Aesar	A18662

Database	Data ID
Wikipedia	Triphenyl_phosphite
PubChem	7540

M. W.

310.283661

CAS

101-02-0

Similarity

N/A

ID: 111509

chlorotriphenylstannane

$$$$ Data

M. F.

C18H15ClSn

Suppliers	Catalog Number
Sigma Aldrich	245712 93191 45492 (more...)
MP Biomedicals	05219579
Alfa Aesar	L14289

Database	Data ID
Wikipedia	Triphenyltin_chloride
PubChem	12540

M. W.

385.4657

CAS

639-58-7

Similarity

N/A

ID: 111510

tin(4+) ion tetrakis(4-aminobenzoate)

$$$$ Data

M. F.

C28H24N4O8Sn

Suppliers	Catalog Number
MP Biomedicals	05219582

Database	Data ID
PubChem	25021239

M. W.

663.21316

CAS

Similarity

N/A

ID: 111511

triphenylstannanol

$$$$ Data

M. F.

C18H16OSn

Suppliers	Catalog Number
Sigma Aldrich	348104 45493 PS1031
MP Biomedicals	05219586

Database	Data ID
Wikipedia	Triphenyltin_hydroxide
PubChem	6327657

M. W.

367.02004

CAS

76-87-9

Similarity

N/A

ID: 111512

tripropylamine

$$$$ Data

M. F.

C9H21N

Suppliers	Catalog Number
Sigma Aldrich	143979 239712 W424701 (more...)
MP Biomedicals	05219587
Alfa Aesar	A10285

Database	Data ID
PubChem	7616

M. W.

143.26974

CAS

102-69-2

Similarity

N/A

ID: 111513

tungsten(2+) ion 1$l^{5},2$l^{5}-disil-1-yne-1,2-diuide

$$$$ Data

M. F.

Si2W

Suppliers	Catalog Number
Sigma Aldrich	399442
MP Biomedicals	05219593 05224204

Database	Data ID
PubChem	0

M. W.

240.011

CAS

12039-88-2

Similarity

N/A

ID: 111514

4-propylheptan-4-ol

$$$$ Data

M. F.

C10H22O

Suppliers	Catalog Number
MP Biomedicals	05219598
Alfa Aesar	A19944

Database	Data ID
PubChem	137476

M. W.

158.28108

CAS

2198-72-3

Similarity

N/A

ID: 111515

disulfanylidenetungsten

$$$$ Data

M. F.

S2W

Suppliers	Catalog Number
Sigma Aldrich	243639
MP Biomedicals	05219606

Database	Data ID
Wikipedia	Tungsten(IV)_sulfide
PubChem	82938

M. W.

247.97

CAS

12138-09-9

Similarity

N/A

ID: 111516

trioxotungsten hydrate

$$$$ Data

M. F.

H2O4W

Suppliers	Catalog Number
MP Biomedicals	05219612

Database	Data ID
PubChem	197901

M. W.

249.85348

CAS

11105-11-6

Similarity

N/A

ID: 111517

heptacyclo[18.7.0.0^{2,10}.0^{3,8}.0^{11,19}.0^{12,17}.0^{21,26}]heptacosa-1(20)...

$$$$ Data

M. F.

C27H18

Suppliers	Catalog Number
MP Biomedicals	05219614

Database	Data ID
PubChem	68355

M. W.

342.43182

CAS

548-35-6

Similarity

N/A

ID: 111518

tris(2,3-dibromopropyl) phosphate

$$$$ Data

M. F.

C9H15Br6O4P

Suppliers	Catalog Number
Sigma Aldrich	34188 442833
MP Biomedicals	05219625

Database	Data ID
Wikipedia	Tris(2,3-dibromopropyl)_phosphate
PubChem	31356

M. W.

697.610761

CAS

126-72-7

Similarity

N/A

ID: 111519

tungsten(4+) ion diselandiide

$$$$ Data

M. F.

Se2W

Suppliers	Catalog Number
MP Biomedicals	05219628
Alfa Aesar	13084

Database	Data ID
PubChem	15987058

M. W.

341.76

CAS

12067-46-8

Similarity

N/A

ID: 111520

trioxotungsten

$$$$ Data

M. F.

O3W

Suppliers	Catalog Number
Sigma Aldrich	550086 204781 232785 (more...)
MP Biomedicals	05219629

Database	Data ID
Wikipedia	Tungsten_trioxide
PubChem	14811

M. W.

231.8382

CAS

1314-35-8

Similarity

N/A

ID: 111521

hexakis(formaldehyde) tungsten

$$$$ Data

M. F.

C6H12O6W

Suppliers	Catalog Number
MP Biomedicals	05219642

Database	Data ID
PubChem	15757438

M. W.

363.99588

CAS

14040-11-0

Similarity

N/A

ID: 111522

chlorotripropylstannane

$$$$ Data

M. F.

C9H21ClSn

Suppliers	Catalog Number
MP Biomedicals	05219644

Database	Data ID
PubChem	16784

M. W.

283.41704

CAS

Similarity

N/A

ID: 111523

triphenyl(phenylmethylidene)-$l^{5}-phosphane

$$$$ Data

M. F.

C25H21P

Suppliers	Catalog Number
MP Biomedicals	05219646

Database	Data ID
PubChem	140127

M. W.

352.408001

CAS

1243-97-6

Similarity

N/A

ID: 111524

1-[bis(2-methylaziridin-1-yl)phosphoroso]-2-methylaziridine

$$$$ Data

M. F.

C9H18N3OP

Suppliers	Catalog Number
MP Biomedicals	05219653

Database	Data ID
Wikipedia	Metepa
PubChem	60976

M. W.

215.232481

CAS

57-39-6

Similarity

N/A

ID: 111525

methanidylidynetungstenylium

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	241881
MP Biomedicals	05219680

Database	Data ID
Wikipedia	Tungsten_carbide
PubChem	2724274

M. W.

195.8507

CAS

12070-12-1

Similarity

N/A

ID: 111526

1-{[1-(2-hydroxypropoxy)propan-2-yl]oxy}propan-2-ol

$$$$ Data

M. F.

C9H20O4

Suppliers	Catalog Number
MP Biomedicals	05219687
Alfa Aesar	31798

Database	Data ID
PubChem	92896

M. W.

192.2527

CAS

1638-16-0

Similarity

N/A

ID: 111527

tris(4-nitrophenyl) phosphate

$$$$ Data

M. F.

C18H12N3O10P

Suppliers	Catalog Number
Sigma Aldrich	N3127 93380
MP Biomedicals	05219694
TRC	T886150

Database	Data ID
PubChem	77473

M. W.

461.275741

CAS

3871-20-3

Similarity

N/A

ID: 111528

1-[bis(octadecyloxy)methoxy]octadecane

$$$$ Data

M. F.

C55H112O3

Suppliers	Catalog Number
MP Biomedicals	05219698

Database	Data ID
PubChem	87222

M. W.

821.47598

CAS

Similarity

N/A

ID: 111529

undec-10-enal

$$$$ Data

M. F.

C11H20O

Suppliers	Catalog Number
Sigma Aldrich	132276 W309508
MP Biomedicals	05219710

Database	Data ID
PubChem	8187

M. W.

168.2759

CAS

112-45-8

Similarity

N/A

ID: 111530

oxovanadiumbis(ylium) sulfate

$$$$ Data

M. F.

O5SV

Suppliers	Catalog Number
MP Biomedicals	05219714

Database	Data ID
PubChem	34007

M. W.

163.0035

CAS

27774-13-6

Similarity

N/A

ID: 111531

pentanamide

$$$$ Data

M. F.

C5H11NO

Suppliers	Catalog Number
MP Biomedicals	05219717
Alfa Aesar	L14601
Enamine	EN300-19981

Database	Data ID
PubChem	12298

M. W.

101.14694

CAS

626-97-1

Similarity

N/A

ID: 111532

1,2,4-triazolidine-3,5-dione

$$$$ Data

M. F.

C2H3N3O2

Suppliers	Catalog Number
Sigma Aldrich	U2601
MP Biomedicals	05219722

Database	Data ID
PubChem	72916

M. W.

101.06412

CAS

3232-84-6

Similarity

N/A

ID: 111533

undec-10-en-1-yl acetate

$$$$ Data

M. F.

C13H24O2

Suppliers	Catalog Number
MP Biomedicals	05219724

Database	Data ID
PubChem	61035

M. W.

212.32846

CAS

112-19-6

Similarity

N/A

ID: 111534

undec-1-en-1-ol

$$$$ Data

M. F.

C11H22O

Suppliers	Catalog Number
MP Biomedicals	05219725

Database	Data ID
PubChem	22506525

M. W.

170.29178

CAS

Similarity

N/A

ID: 111535

(2R)-4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0?,?]tridec...

$$$$ Data

M. F.

C18H16O7

Suppliers	Catalog Number
MP Biomedicals	05219727
InterBioScreen	BB_NC-1343 STOCK1N-63863

Database	Data ID
PubChem	461310

M. W.

344.31544

CAS

7562-61-0

Similarity

N/A

ID: 111536

5-methyloxolan-2-one

$$$$ Data More

M. F.

C5H8O2

Suppliers	Catalog Number
Sigma Aldrich	V403 W310301
MP Biomedicals	05219754
Alfa Aesar	A18872

Database	Data ID
Wikipedia	Gamma-Valerolactone
PubChem	7921

M. W.

100.11582

CAS

108-29-2

Similarity

N/A

ID: 111537

sulfuric acid; urea

$$$$ Data

M. F.

CH6N2O5S

Suppliers	Catalog Number
MP Biomedicals	05219760

Database	Data ID
PubChem	159909

M. W.

158.13374

CAS

17103-31-0

Similarity

N/A

ID: 111538

5-heptyloxolan-2-one

$$$$ Data

M. F.

C11H20O2

Suppliers	Catalog Number
Sigma Aldrich	U806 W309109 W309101
MP Biomedicals	05219782
Alfa Aesar	L16028

Database	Data ID
PubChem	7714

M. W.

184.2753

CAS

104-67-6

Similarity

N/A

ID: 111539

undecan-1-amine

$$$$ Data

M. F.

C11H25N

Suppliers	Catalog Number
Sigma Aldrich	U1400 94200
MP Biomedicals	05219783

Database	Data ID
PubChem	81742

M. W.

171.3229

CAS

7307-55-3

Similarity

N/A

ID: 111540

methanidylidynevanadiumylium

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	336327
MP Biomedicals	05219788
Alfa Aesar	12141

Database	Data ID
PubChem	56846466

M. W.

62.9522

CAS

12070-10-9

Similarity

N/A

ID: 111541

vanadium(3+) ion tris(2,4-dioxopentan-3-ide)

$$$$ Data

M. F.

C15H21O6V

Suppliers	Catalog Number
MP Biomedicals	05219791

Database	Data ID
PubChem	5486773

M. W.

348.26514

CAS

13476-99-8

Similarity

N/A

ID: 111542

vanadium

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	357162 262935 357170 (more...)
MP Biomedicals	05219793
Alfa Aesar	11099 11068 13996 (more...)

Database	Data ID
PubChem	23990

M. W.

50.9415

CAS

7440-62-2

Similarity

N/A

ID: 111543

oxo[(oxovanadio)oxy]vanadium

$$$$ Data

M. F.

O3V2

Suppliers	Catalog Number
Sigma Aldrich	463744 215988
MP Biomedicals	05219797

Database	Data ID
PubChem	518710

M. W.

149.8812

CAS

1314-34-7

Similarity

N/A

ID: 111544

oxovanadiumbis(ylium) oxalate

$$$$ Data

M. F.

C2O5V

Suppliers	Catalog Number
MP Biomedicals	05219805

Database	Data ID
PubChem	21900408

M. W.

154.9599

CAS

Similarity

N/A

ID: 111545

trichloroyttrium

$$$$ Data

M. F.

Cl3Y

Suppliers	Catalog Number
Sigma Aldrich	451363 298263 450103 (more...)
MP Biomedicals	05219809

Database	Data ID
Wikipedia	Yttrium(III)_chloride
PubChem	66318

M. W.

195.26485

CAS

10361-92-9

Similarity

N/A

ID: 111546

trizinc(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate) dihydrate

$$$$ Data

M. F.

C12H14O16Zn3

Suppliers	Catalog Number
MP Biomedicals	05219811
Alfa Aesar	18129

Database	Data ID
PubChem	16213234

M. W.

610.36996

CAS

5990-32-9

Similarity

N/A

ID: 111547

9H-xanthene

$$$$ Data

M. F.

C13H10O

Suppliers	Catalog Number
Sigma Aldrich	X201 95470
MP Biomedicals	05219812
Bide Pharmatech	BD156620

Database	Data ID
Wikipedia	Xanthene
PubChem	7107

M. W.

182.2179

CAS

92-83-1

Similarity

N/A

ID: 111548

trifluoroyttrium

$$$$ Data

M. F.

F3Y

Suppliers	Catalog Number
Sigma Aldrich	343269 451371
MP Biomedicals	05219815

Database	Data ID
Wikipedia	Yttrium(III)_fluoride
PubChem	83679

M. W.

145.9010596

CAS

13709-49-4

Similarity

N/A

ID: 111549

zinc(2+) ion dioctanoate

$$$$ Data

M. F.

C16H30O4Zn

Suppliers	Catalog Number
MP Biomedicals	05219820

Database	Data ID
PubChem	11180

M. W.

351.787

CAS

557-09-5

Similarity

N/A

ID: 111550

methyl methylphosphinate

$$$$ Data

M. F.

C2H7O2P

Suppliers	Catalog Number
MP Biomedicals	05219824

Database	Data ID
PubChem	14184540

M. W.

94.049541

CAS

3283-12-3

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