Chembase list of 866358 unique molecular structures

1,2,3,4-tetrabora-5-titanacyclohexa-1,3-dien-5-yne

$$$$ Data

M. F.

CH4B4Ti

Suppliers	Catalog Number
MP Biomedicals	05212435

Database	Data ID
PubChem	44135921

M. W.

107.15346

CAS

Similarity

N/A

ID: 109752

N-(quinolin-3-yl)acetamide

$$$$ Data

M. F.

C11H10N2O

Suppliers	Catalog Number
MP Biomedicals	05212440

Database	Data ID
PubChem	79448

M. W.

186.2099

CAS

5417-50-5

Similarity

N/A

ID: 109753

6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-1-...

$$$$ Data

M. F.

C10H13N5O5

Suppliers	Catalog Number
MP Biomedicals	05212447
InterBioScreen	STOCK1N-51560

Database	Data ID
PubChem	459896

M. W.

283.24072

CAS

Similarity

N/A

ID: 109754

titanium(4+) ion sodium pentafluoride

$$$$ Data

M. F.

F5NaTi

Suppliers	Catalog Number
MP Biomedicals	05212449

Database	Data ID
PubChem	25022222

M. W.

165.848786

CAS

Similarity

N/A

ID: 109755

bis(2-(methylamino)acetonitrile); sulfuric acid

$$$$ Data

M. F.

C6H14N4O4S

Suppliers	Catalog Number
MP Biomedicals	05212457

Database	Data ID
PubChem	25021941

M. W.

238.26476

CAS

33986-15-1

Similarity

N/A

ID: 109756

1-(methylamino)-9,10-dihydroanthracene-9,10-dione

$$$$ Data

M. F.

C15H11NO2

Suppliers	Catalog Number
Sigma Aldrich	M28200
MP Biomedicals	05212458

Database	Data ID
PubChem	6706

M. W.

237.25334

CAS

82-38-2

Similarity

N/A

ID: 109757

methyl (12R)-12-(acetyloxy)octadec-9-enoate

$$$$ Data

M. F.

C21H38O4

Suppliers	Catalog Number
MP Biomedicals	05212466

Database	Data ID
PubChem	27396493

M. W.

354.52402

CAS

140-03-4

Similarity

N/A

ID: 109758

(4-methoxyphenyl)urea

$$$$ Data

M. F.

C8H10N2O2

Suppliers	Catalog Number
MP Biomedicals	05212472
Alfa Aesar	L01203
InterBioScreen	BB_SC-6690

Database	Data ID
PubChem	74066

M. W.

166.1772

CAS

1566-42-3

Similarity

N/A

ID: 109759

1-(4-methoxyphenyl)-4-methylpent-1-en-3-one

$$$$ Data

M. F.

C13H16O2

Suppliers	Catalog Number
MP Biomedicals	05212480 05214156

Database	Data ID
PubChem	5373780

M. W.

204.26494

CAS

103-13-9

Similarity

N/A

ID: 109760

3-methylcyclohexan-1-ol

$$$$ Data

M. F.

C7H14O

Suppliers	Catalog Number
Sigma Aldrich	139734
MP Biomedicals	05212481 05225154

Database	Data ID
PubChem	11566

M. W.

114.18546

CAS

24965-90-0

Similarity

N/A

ID: 109761

3-methylcyclohex-2-en-1-one

$$$$ Data More

M. F.

C7H10O

Suppliers	Catalog Number
Sigma Aldrich	W336009 M39105 66453
MP Biomedicals	05212483
Alfa Aesar	A15704

Database	Data ID
PubChem	14511

M. W.

110.1537

CAS

1193-18-6

Similarity

N/A

ID: 109762

methyl 2-cyano-3-phenylprop-2-enoate

$$$$ Data

M. F.

C11H9NO2

Suppliers	Catalog Number
MP Biomedicals	05212484

Database	Data ID
PubChem	7290268

M. W.

187.19466

CAS

Similarity

N/A

ID: 109763

1-methylcyclohept-1-ene

$$$$ Data

M. F.

C8H14

Suppliers	Catalog Number
MP Biomedicals	05212485

Database	Data ID
PubChem	73813

M. W.

110.19676

CAS

1453-25-4

Similarity

N/A

ID: 109764

2-hydroxy-2-(3-methoxyphenyl)acetic acid

$$$$ Data

M. F.

C9H10O4

Suppliers	Catalog Number
Sigma Aldrich	M2626
MP Biomedicals	05212486
Enamine	EN300-72676

Database	Data ID
PubChem	89441

M. W.

182.1733

CAS

21150-12-9

Similarity

N/A

ID: 109765

3-methoxy-2-nitrobenzoic acid

$$$$ Data More

M. F.

C8H7NO5

Suppliers	Catalog Number
Sigma Aldrich	M17802
MP Biomedicals	05212489
Alfa Aesar	L03531

Database	Data ID
PubChem	78632

M. W.

197.14488

CAS

4920-80-3

Similarity

N/A

ID: 109766

3-methylbutyl pyridine-3-carboxylate

$$$$ Data

M. F.

C11H15NO2

Suppliers	Catalog Number
MP Biomedicals	05212506

Database	Data ID
PubChem	580086

M. W.

193.2423

CAS

50917-69-6

Similarity

N/A

ID: 109767

1-iodonaphthalene

$$$$ Data More

M. F.

C10H7I

Suppliers	Catalog Number
Sigma Aldrich	238139 57910
MP Biomedicals	05212508
Alfa Aesar	B22644

Database	Data ID
PubChem	7004

M. W.

254.06705

CAS

90-14-2

Similarity

N/A

ID: 109768

2-methylpropyl butanoate

$$$$ Data

M. F.

C8H16O2

Suppliers	Catalog Number
Sigma Aldrich	W218707 W218715
MP Biomedicals	05212509

Database	Data ID
PubChem	10885

M. W.

144.21144

CAS

539-90-2

Similarity

N/A

ID: 109769

(1S,2S,7S,10R,11S,14R,15R)-14-[(2R)-5-iodopentan-2-yl]-2,15-dimethyltetracyclo[8...

$$$$ Data

M. F.

C24H41I

Suppliers	Catalog Number
MP Biomedicals	05212511

Database	Data ID
PubChem	260494

M. W.

456.48681

CAS

3386-31-0

Similarity

N/A

ID: 109770

2-iodohexane

$$$$ Data

M. F.

C6H13I

Suppliers	Catalog Number
MP Biomedicals	05212518 05222268

Database	Data ID
PubChem	33019

M. W.

212.07189

CAS

18589-27-0

Similarity

N/A

ID: 109771

2-[(2-iodophenyl)formamido]acetic acid

$$$$ Data

M. F.

C9H8INO3

Suppliers	Catalog Number
Sigma Aldrich	106577
MP Biomedicals	05212520
Enamine	EN300-18563

Database	Data ID
PubChem	8614

M. W.

305.06919

CAS

147-58-0

Similarity

N/A

ID: 109772

2-iodoquinoline; iodomethane

$$$$ Data

M. F.

C10H9I2N

Suppliers	Catalog Number
MP Biomedicals	05212522

Database	Data ID
PubChem	25021799

M. W.

396.9941

CAS

Similarity

N/A

ID: 109773

7-methyloctan-4-one

$$$$ Data

M. F.

C9H18O

Suppliers	Catalog Number
MP Biomedicals	05212526

Database	Data ID
PubChem	30313

M. W.

142.23862

CAS

20809-46-5

Similarity

N/A

ID: 109774

2-(1-hydroxybutyl)cyclohexan-1-ol

$$$$ Data

M. F.

C10H20O2

Suppliers	Catalog Number
MP Biomedicals	05212539

Database	Data ID
PubChem	97962

M. W.

172.2646

CAS

6972-55-0

Similarity

N/A

ID: 109775

2-amino-3-(1H-imidazol-5-yl)propanoic acid

$$$$ Data More

M. F.

C6H9N3O2

Suppliers	Catalog Number
Sigma Aldrich	H7750 53330
MP Biomedicals	05212543
InterBioScreen	BB_NC-2213 STOCK1N-77917

Database	Data ID
PubChem	773

M. W.

155.15456

CAS

4998-57-6

Similarity

N/A

ID: 109776

potassium 2-ethylhexanoate

$$$$ Data

M. F.

C8H15KO2

Suppliers	Catalog Number
MP Biomedicals	05212544
Alfa Aesar	39163

Database	Data ID
Wikipedia	Potassium_2-ethylhexanoate
PubChem	23669619

M. W.

182.3018

CAS

3164-85-0

Similarity

N/A

ID: 109777

trichloroholmium

$$$$ Data

M. F.

Cl3Ho

Suppliers	Catalog Number
Sigma Aldrich	450901
MP Biomedicals	05212547

Database	Data ID
PubChem	24992

M. W.

271.28932

CAS

10138-62-2

Similarity

N/A

ID: 109778

holmium(3+) ion triacetate hydrate

$$$$ Data

M. F.

C6H11HoO7

Suppliers	Catalog Number
MP Biomedicals	05212549
Alfa Aesar	14591 A17414

Database	Data ID
PubChem	24884390

M. W.

360.07766

CAS

312619-49-1

Similarity

N/A

ID: 109779

hexyl 3-methylbutanoate

$$$$ Data

M. F.

C11H22O2

Suppliers	Catalog Number
Sigma Aldrich	W350001 89158
MP Biomedicals	05212558

Database	Data ID
PubChem	61455

M. W.

186.29118

CAS

10632-13-0

Similarity

N/A

ID: 109780

1-(methylsulfanyl)hexane

$$$$ Data

M. F.

C7H16S

Suppliers	Catalog Number
MP Biomedicals	05212561

Database	Data ID
PubChem	519759

M. W.

132.26694

CAS

20291-60-5

Similarity

N/A

ID: 109781

sulfuric acid bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylaceta...

$$$$ Data

M. F.

C32H44N2O10S

Suppliers	Catalog Number
MP Biomedicals	05212562

Database	Data ID
PubChem	44135590

M. W.

648.76416

CAS

20223-46-5

Similarity

N/A

ID: 109782

hydrazine hydrochloride

$$$$ Data More

M. F.

ClH5N2

Suppliers	Catalog Number
Sigma Aldrich	216194
MP Biomedicals	05212564
Bide Pharmatech	BD134083

Database	Data ID
PubChem	115031

M. W.

68.5061

CAS

2644-70-4

Similarity

N/A

ID: 109783

1-hydrazinylphthalazine hydrochloride

$$$$ Data More

M. F.

C8H9ClN4

Suppliers	Catalog Number
MP Biomedicals	05212567
Alfa Aesar	B22995
TRC	H716531

Database	Data ID
PubChem	9351

M. W.

196.63686

CAS

304-20-1

Similarity

N/A

ID: 109784

strontium(2+) ion sulfate

$$$$ Data

M. F.

O4SSr

Suppliers	Catalog Number
Sigma Aldrich	433365
MP Biomedicals	05212575
Alfa Aesar	38373 12870

Database	Data ID
Wikipedia	Strontium_sulfate
PubChem	3084026

M. W.

183.6826

CAS

7759-02-6

Similarity

N/A

ID: 109785

4-[2-(pyridin-4-yl)ethenyl]pyridine

$$$$ Data

M. F.

C12H10N2

Suppliers	Catalog Number
Sigma Aldrich	B52808
MP Biomedicals	05212576

Database	Data ID
PubChem	776222

M. W.

182.2212

CAS

13362-78-2

Similarity

N/A

ID: 109786

6-(2,3-dihydro-1,3-benzothiazol-2-ylidene)cyclohexa-2,4-dien-1-one

$$$$ Data

M. F.

C13H9NOS

Suppliers	Catalog Number
MP Biomedicals	05212581

Database	Data ID
PubChem	5376551

M. W.

227.28166

CAS

3411-95-8

Similarity

N/A

ID: 109787

disodium 4-hydrogen arsonatobenzen-1-olate

$$$$ Data

M. F.

C6H5AsNa2O4

Suppliers	Catalog Number
MP Biomedicals	05212583

Database	Data ID
PubChem	459200

M. W.

262.00264

CAS

Similarity

N/A

ID: 109788

N-(3-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide

$$$$ Data

M. F.

C17H12ClNO2

Suppliers	Catalog Number
MP Biomedicals	05212585

Database	Data ID
PubChem	79513

M. W.

297.73568

CAS

5442-40-0

Similarity

N/A

ID: 109789

dilithium(1+) ion [(oxidodioxochromio)oxy]chromiumoylolate

$$$$ Data

M. F.

Cr2Li2O7

Suppliers	Catalog Number
MP Biomedicals	05212588

Database	Data ID
PubChem	61692

M. W.

229.87

CAS

10022-48-7

Similarity

N/A

ID: 109790

2-chloroethyl 2-methylprop-2-enoate

$$$$ Data

M. F.

C6H9ClO2

Suppliers	Catalog Number
MP Biomedicals	05212591
Alfa Aesar	L09783

Database	Data ID
PubChem	15905

M. W.

148.58746

CAS

1888-94-4

Similarity

N/A

ID: 109791

lithium(1+) ion dihydrate oxoborinate

$$$$ Data

M. F.

BH5LiO4

Suppliers	Catalog Number
Sigma Aldrich	365297
MP Biomedicals	05212598

Database	Data ID
PubChem	23668852

M. W.

86.7893

CAS

15293-74-0

Similarity

N/A

ID: 109792

$l^{2}-lead(2+) ion butanedioate

$$$$ Data

M. F.

C4H4O4Pb

Suppliers	Catalog Number
MP Biomedicals	05212601

Database	Data ID
PubChem	6451205

M. W.

323.27216

CAS

1191-18-0

Similarity

N/A

ID: 109793

(²H)lithium

$$$$ Data

M. F.

HLi

Suppliers	Catalog Number
Sigma Aldrich	555363
MP Biomedicals	05212602

Database	Data ID
PubChem	6914554

M. W.

7.94894

CAS

13587-16-1

Similarity

N/A

ID: 109794

$l^{2}-lead(2+) ion benzene-1,2-dicarboxylate

$$$$ Data

M. F.

C8H4O4Pb

Suppliers	Catalog Number
MP Biomedicals	05212607

Database	Data ID
PubChem	85322

M. W.

371.31496

CAS

6838-85-3

Similarity

N/A

ID: 109795

lead(2+) ion bis(plumbanone) hydrogen phosphite

$$$$ Data

M. F.

HO5PPb3

Suppliers	Catalog Number
MP Biomedicals	05212609

Database	Data ID
PubChem	44135855

M. W.

733.578701

CAS

Similarity

N/A

ID: 109796

2-methyl-2-[2-(2-methylheptane-2-sulfonyl)ethanesulfonyl]heptane

$$$$ Data

M. F.

C18H38O4S2

Suppliers	Catalog Number
MP Biomedicals	05212614

Database	Data ID
PubChem	25021309

M. W.

382.62192

CAS

Similarity

N/A

ID: 109797

calcium bis(N-cyclohexylsulfamate)

$$$$ Data

M. F.

C12H24CaN2O6S2

Suppliers	Catalog Number
MP Biomedicals	05212617

Database	Data ID
PubChem	8752

M. W.

396.53676

CAS

139-06-0

Similarity

N/A

ID: 109798

(prop-2-ene-1-sulfinyl)benzene

$$$$ Data

M. F.

C9H10OS

Suppliers	Catalog Number
MP Biomedicals	05212618

Database	Data ID
PubChem	87928

M. W.

166.2401

CAS

19093-37-9

Similarity

N/A

ID: 109799

calcium diiodate

$$$$ Data

M. F.

CaI2O6

Suppliers	Catalog Number
Sigma Aldrich	341606
MP Biomedicals	05212621

Database	Data ID
Wikipedia	Calcium_iodate
PubChem	24619

M. W.

389.88334

CAS

7789-80-2

Similarity

N/A

ID: 109800

1-[2-(1-cyanocyclohexyl)diazen-1-yl]cyclohexane-1-carbonitrile

$$$$ Data

M. F.

C14H20N4

Suppliers	Catalog Number
Sigma Aldrich	380210
MP Biomedicals	05212624

Database	Data ID
Wikipedia	ABCN
PubChem	74978

M. W.

244.3354

CAS

2094-98-6

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