Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C8H14O2S

Suppliers	Catalog Number
MP Biomedicals	05212626

Database	Data ID
PubChem	29346

M. W.

174.26056

CAS

16849-98-2

Similarity

N/A

ID: 109802

1,1-dimethylsilinane

$$$$ Data

M. F.

C7H16Si

Suppliers	Catalog Number
MP Biomedicals	05212627

Database	Data ID
PubChem	77659

M. W.

128.28744

CAS

4040-74-8

Similarity

N/A

ID: 109803

calcium bis(2-hydroxybenzoate) dihydrate

$$$$ Data

M. F.

C14H14CaO8

Suppliers	Catalog Number
MP Biomedicals	05212629

Database	Data ID
PubChem	54740722

M. W.

350.33416

CAS

824-35-1

Similarity

N/A

ID: 109804

3-[(3-aminophenyl)methyl]aniline

$$$$ Data

M. F.

C13H14N2

Suppliers	Catalog Number
Sigma Aldrich	378267
MP Biomedicals	05212631
Alfa Aesar	L09344

Database	Data ID
PubChem	146486

M. W.

198.26366

CAS

19471-12-6

Similarity

N/A

ID: 109805

4-methoxyanilinium chloride

$$$$ Data

M. F.

C7H9ClNO

Suppliers	Catalog Number
MP Biomedicals	05212637

Database	Data ID
PubChem	30085

M. W.

158.60546

CAS

104-94-9

Similarity

N/A

ID: 109806

2-hydroxy-1,2-bis(4-methoxyphenyl)ethan-1-one

$$$$ Data More

M. F.

C16H16O4

Suppliers	Catalog Number
Sigma Aldrich	A88409
MP Biomedicals	05212639
Alfa Aesar	B21559

Database	Data ID
PubChem	95415

M. W.

272.29584

CAS

119-52-8

Similarity

N/A

ID: 109807

9-ethyl-9H-carbazol-3-amine hydrochloride

$$$$ Data

M. F.

C14H15ClN2

Suppliers	Catalog Number
MP Biomedicals	05212647

Database	Data ID
PubChem	62130

M. W.

246.7353

CAS

6109-97-3

Similarity

N/A

ID: 109808

1,4-diamino-9,10-dihydroanthracene-9,10-dione

$$$$ Data More

M. F.

C14H10N2O2

Suppliers	Catalog Number
Sigma Aldrich	367834 32730
MP Biomedicals	05212648
Alfa Aesar	A19156

Database	Data ID
PubChem	31420

M. W.

238.2414

CAS

128-95-0

Similarity

N/A

ID: 109809

4-(2-phenylethenyl)aniline hydrochloride

$$$$ Data

M. F.

C14H14ClN

Suppliers	Catalog Number
MP Biomedicals	05212665

Database	Data ID
PubChem	71300180

M. W.

231.72066

CAS

Similarity

N/A

ID: 109810

butyl 3,4,5-trihydroxybenzoate

$$$$ Data

M. F.

C11H14O5

Suppliers	Catalog Number
MP Biomedicals	05212667

Database	Data ID
PubChem	14128

M. W.

226.22586

CAS

1083-41-6

Similarity

N/A

ID: 109811

cyclohexylmethanol

$$$$ Data More

M. F.

C7H14O

Suppliers	Catalog Number
Sigma Aldrich	C105805 55640
MP Biomedicals	05212673
Chemik	CHO0108

Database	Data ID
PubChem	7507

M. W.

114.18546

CAS

100-49-2

Similarity

N/A

ID: 109812

7-ethoxyacridine-3,9-diamine

$$$$ Data

M. F.

C15H15N3O

Suppliers	Catalog Number
MP Biomedicals	05212677

Database	Data ID
PubChem	2017

M. W.

253.2991

CAS

1837-57-6

Similarity

N/A

ID: 109813

dineodymium(3+) ion hydrate tricarbonate

$$$$ Data

M. F.

C3H2Nd2O10

Suppliers	Catalog Number
Sigma Aldrich	451185
MP Biomedicals	05212682
Alfa Aesar	15301

Database	Data ID
PubChem	217202

M. W.

486.52198

CAS

38245-38-4

Similarity

N/A

ID: 109814

10-hydrazinylidene-9,10-dihydroanthracen-9-one

$$$$ Data

M. F.

C14H10N2O

Suppliers	Catalog Number
MP Biomedicals	05212684

Database	Data ID
PubChem	5376380

M. W.

222.242

CAS

3166-13-0

Similarity

N/A

ID: 109815

dioctylstannanone

$$$$ Data

M. F.

C16H34OSn

Suppliers	Catalog Number
MP Biomedicals	05212685

Database	Data ID
PubChem	93563

M. W.

361.14156

CAS

870-08-6

Similarity

N/A

ID: 109816

6-methylheptyl 3-sulfanylpropanoate

$$$$ Data

M. F.

C11H22O2S

Suppliers	Catalog Number
Sigma Aldrich	556912
MP Biomedicals	05212701

Database	Data ID
PubChem	104386

M. W.

218.35618

CAS

30374-01-7

Similarity

N/A

ID: 109817

propan-2-yl prop-2-enoate

$$$$ Data

M. F.

C6H10O2

Suppliers	Catalog Number
MP Biomedicals	05212704

Database	Data ID
PubChem	12716

M. W.

114.1424

CAS

689-12-3

Similarity

N/A

ID: 109818

1,2,4,5-tetramethyl benzene-1,2,4,5-tetracarboxylate

$$$$ Data

M. F.

C14H14O8

Suppliers	Catalog Number
MP Biomedicals	05212705

Database	Data ID
PubChem	69455

M. W.

310.25616

CAS

635-10-9

Similarity

N/A

ID: 109819

2-methylpentan-2-ol

$$$$ Data More

M. F.

C6H14O

Suppliers	Catalog Number
Sigma Aldrich	111120 68380
MP Biomedicals	05212710
Alfa Aesar	A19090

Database	Data ID
Wikipedia	2-Methyl-2-pentanol
PubChem	11543

M. W.

102.17476

CAS

590-36-3

Similarity

N/A

ID: 109820

1-phenyl-3-(3-phenylphenyl)benzene

$$$$ Data

M. F.

C24H18

Suppliers	Catalog Number
MP Biomedicals	05212712

Database	Data ID
PubChem	14422

M. W.

306.39972

CAS

1166-18-3

Similarity

N/A

ID: 109821

2,5-dimethylpiperazine

$$$$ Data

M. F.

C6H14N2

Suppliers	Catalog Number
MP Biomedicals	05212717
InterBioScreen	BB_NC-2191

Database	Data ID
PubChem	7816

M. W.

114.18876

CAS

106-55-8

Similarity

N/A

ID: 109822

2-butoxyethyl prop-2-enoate

$$$$ Data

M. F.

C9H16O3

Suppliers	Catalog Number
MP Biomedicals	05212719

Database	Data ID
PubChem	23688

M. W.

172.22154

CAS

7251-90-3

Similarity

N/A

ID: 109823

2-(3-benzoylphenyl)acetonitrile

$$$$ Data

M. F.

C15H11NO

Suppliers	Catalog Number
MP Biomedicals	05212720
TRC	B208350

Database	Data ID
PubChem	88857

M. W.

221.25394

CAS

21288-34-6

Similarity

N/A

ID: 109824

2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propanoate

$$$$ Data

M. F.

C13H20O2

Suppliers	Catalog Number
MP Biomedicals	05212724

Database	Data ID
PubChem	7336

M. W.

208.2967

CAS

97-45-0

Similarity

N/A

ID: 109825

1-benzoyl-1,2-dihydroquinoline-2-carbonitrile

$$$$ Data

M. F.

C17H12N2O

Suppliers	Catalog Number
MP Biomedicals	05212725

Database	Data ID
PubChem	26219

M. W.

260.28998

CAS

13721-17-0

Similarity

N/A

ID: 109826

cadmium(2+) ion selenite

$$$$ Data

M. F.

CdO3Se

Suppliers	Catalog Number
MP Biomedicals	05212727

Database	Data ID
PubChem	22096591

M. W.

239.3692

CAS

13814-59-0

Similarity

N/A

ID: 109827

2-(butylamino)acetonitrile

$$$$ Data

M. F.

C6H12N2

Suppliers	Catalog Number
Sigma Aldrich	121800
MP Biomedicals	05212729

Database	Data ID
PubChem	76373

M. W.

112.17288

CAS

3010-04-6

Similarity

N/A

ID: 109828

dioxo-1,3-dioxa-2-cadma-4-tungstacyclobutane

$$$$ Data

M. F.

CdO4W

Suppliers	Catalog Number
MP Biomedicals	05212730

Database	Data ID
PubChem	4985693

M. W.

360.2486

CAS

7790-85-4

Similarity

N/A

ID: 109829

(1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

$$$$ Data

M. F.

C15H24

Suppliers	Catalog Number
Sigma Aldrich	C9653 W225207 58735
MP Biomedicals	05212731

Database	Data ID
Wikipedia	Caryophyllene
PubChem	5281522

M. W.

204.35106

CAS

87-44-5

Similarity

N/A

ID: 109830

cadmium(2+) ion diformate

$$$$ Data

M. F.

C2H2CdO4

Suppliers	Catalog Number
MP Biomedicals	05212734

Database	Data ID
PubChem	197815

M. W.

202.44588

CAS

4464-23-7

Similarity

N/A

ID: 109831

cadmium(2+) ion dioctadecanoate

$$$$ Data

M. F.

C36H70CdO4

Suppliers	Catalog Number
MP Biomedicals	05212739

Database	Data ID
Wikipedia	Cadmium_stearate
PubChem	16681

M. W.

679.3496

CAS

2223-93-0

Similarity

N/A

ID: 109832

dicaesium(1+) ion dioxochromiumbis(olate)

$$$$ Data

M. F.

CrCs2O4

Suppliers	Catalog Number
Sigma Aldrich	401005
MP Biomedicals	05212748
Alfa Aesar	B23619 13492

Database	Data ID
Wikipedia	Caesium_chromate
PubChem	61613

M. W.

381.8046

CAS

13454-78-9

Similarity

N/A

ID: 109833

(1S,2S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracy...

$$$$ Data

M. F.

C27H48O

Suppliers	Catalog Number
Sigma Aldrich	D6128 47129
MP Biomedicals	05212752
Alfa Aesar	L08624

Database	Data ID
PubChem	6665

M. W.

388.66942

CAS

80-97-7

Similarity

N/A

ID: 109834

2-chloro-4-nitrobenzene-1-diazonium naphthalene-2-sulfonate

$$$$ Data

M. F.

C16H10ClN3O5S

Suppliers	Catalog Number
Sigma Aldrich	74150
MP Biomedicals	05212753

Database	Data ID
PubChem	80132

M. W.

391.7857

CAS

6035-19-4

Similarity

N/A

ID: 109835

(4R)-4-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]...

$$$$ Data

M. F.

C24H42O

Suppliers	Catalog Number
MP Biomedicals	05212755

Database	Data ID
PubChem	22294810

M. W.

346.58968

CAS

434-13-9

Similarity

N/A

ID: 109836

(2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoic acid

$$$$ Data

M. F.

C14H20N4O4

Suppliers	Catalog Number
Sigma Aldrich	C4751 95930
MP Biomedicals	05212757
Alfa Aesar	A17043

Database	Data ID
PubChem	71055

M. W.

308.333

CAS

1234-35-1

Similarity

N/A

ID: 109837

calcium dihydride

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	497355 327387 441872 (more...)
MP Biomedicals	05212760
Alfa Aesar	10127 41645 10125 (more...)

Database	Data ID
PubChem	5460341

M. W.

40.078

CAS

7789-78-8

Similarity

N/A

ID: 109838

(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo...

$$$$ Data

M. F.

C27H46O

Suppliers	Catalog Number
Sigma Aldrich	C8128
MP Biomedicals	05212762
Alfa Aesar	L08726

Database	Data ID
PubChem	92128

M. W.

386.65354

CAS

566-88-1

Similarity

N/A

ID: 109839

4-chloro-2-nitrobenzene-1-diazonium

$$$$ Data

M. F.

C6H3ClN3O2+

Suppliers	Catalog Number
MP Biomedicals	05212763

Database	Data ID
PubChem	84304

M. W.

184.55992

CAS

150646-67-6

Similarity

N/A

ID: 109840

nonadecan-10-one

$$$$ Data

M. F.

C19H38O

Suppliers	Catalog Number
Sigma Aldrich	103667
MP Biomedicals	05212765
InterBioScreen	BB_NC-2229

Database	Data ID
PubChem	10441

M. W.

282.50442

CAS

504-57-4

Similarity

N/A

ID: 109841

calcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate)

$$$$ Data

M. F.

C18H32CaN2O10

Suppliers	Catalog Number
MP Biomedicals	05212766
Bide Pharmatech	BD31839

Database	Data ID
PubChem	8714

M. W.

476.53208

CAS

305808-23-5

Similarity

N/A

ID: 109842

2-methoxy-4-(prop-2-en-1-yl)phenyl acetate

$$$$ Data

M. F.

C12H14O3

Suppliers	Catalog Number
Sigma Aldrich	W246905
MP Biomedicals	05214384 05212771

Database	Data ID
PubChem	7136

M. W.

206.23776

CAS

93-28-7

Similarity

N/A

ID: 109843

(methanesulfinylmethyl)benzene

$$$$ Data

M. F.

C8H10OS

Suppliers	Catalog Number
MP Biomedicals	05212777
TRC	M294035

Database	Data ID
PubChem	69991

M. W.

154.2294

CAS

824-86-2

Similarity

N/A

ID: 109844

$l^{1}-thallanylium formate

$$$$ Data

M. F.

CHO2Tl

Suppliers	Catalog Number
MP Biomedicals	05212778

Database	Data ID
PubChem	101939

M. W.

249.40074

CAS

992-98-3

Similarity

N/A

ID: 109845

ethyl 2-iodoacetate

$$$$ Data

M. F.

C4H7IO2

Suppliers	Catalog Number
Sigma Aldrich	242934 57850
MP Biomedicals	05212781
Alfa Aesar	B24177

Database	Data ID
Wikipedia	Ethyl_iodoacetate
PubChem	12183

M. W.

214.00165

CAS

623-48-3

Similarity

N/A

ID: 109846

ethyl 2-acetyl-5-methylhexanoate

$$$$ Data

M. F.

C11H20O3

Suppliers	Catalog Number
MP Biomedicals	05212783

Database	Data ID
PubChem	300040

M. W.

200.2747

CAS

1522-30-1

Similarity

N/A

ID: 109847

7-ethyl-2-methylundecan-4-ol

$$$$ Data

M. F.

C14H30O

Suppliers	Catalog Number
MP Biomedicals	05212784
Bide Pharmatech	BD110570

Database	Data ID
PubChem	97948

M. W.

214.3874

CAS

103-20-8

Similarity

N/A

ID: 109848

4-ethylmorpholine

$$$$ Data More

M. F.

C6H13NO

Suppliers	Catalog Number
Sigma Aldrich	109932 04500
MP Biomedicals	05212785
Alfa Aesar	A11905

Database	Data ID
PubChem	7525

M. W.

115.17352

CAS

100-74-3

Similarity

N/A

ID: 109849

[(benzenesulfinyl)methyl]benzene

$$$$ Data

M. F.

C13H12OS

Suppliers	Catalog Number
MP Biomedicals	05212786

Database	Data ID
PubChem	239581

M. W.

216.29878

CAS

Similarity

N/A

ID: 109850

hex-4-en-3-ol

$$$$ Data

M. F.

C6H12O

Suppliers	Catalog Number
MP Biomedicals	05212798

Database	Data ID
PubChem	5366234

M. W.

100.15888

CAS

4798-58-7

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