Chembase list of 866358 unique molecular structures

$$$$ Data More

M. F.

C8H11NO

Suppliers	Catalog Number
Sigma Aldrich	159883 64855
Alfa Aesar	L02273
Apollo Scientific	OR5027

Database	Data ID
PubChem	81292

M. W.

137.17904

CAS

6850-57-3

Similarity

N/A

ID: 89452

(3,4-dimethoxyphenyl)methanamine

$$$$ Data More

M. F.

C9H13NO2

Suppliers	Catalog Number
Sigma Aldrich	V1309 94880
MP Biomedicals	05203049
Alfa Aesar	B25033

Database	Data ID
PubChem	79832

M. W.

167.20502

CAS

5763-61-1

Similarity

N/A

ID: 89453

(3,4,5-trimethoxyphenyl)methanamine

$$$$ Data More

M. F.

C10H15NO3

Suppliers	Catalog Number
Sigma Aldrich	338931
Alfa Aesar	L13461
Apollo Scientific	OR5030

Database	Data ID
PubChem	87736

M. W.

197.231

CAS

18638-99-8

Similarity

N/A

ID: 89454

pyridin-2-ylmethanamine

$$$$ Data More

M. F.

C6H8N2

Suppliers	Catalog Number
Sigma Aldrich	A65204 80350
MP Biomedicals	05214037
Alfa Aesar	B23208

Database	Data ID
PubChem	19509

M. W.

108.14112

CAS

3731-51-9

Similarity

N/A

ID: 89455

1-(chloromethyl)-3-nitrobenzene

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M. F.

C7H6ClNO2

Suppliers	Catalog Number
Sigma Aldrich	191167 73182
Alfa Aesar	A16775
Maybridge	SB01266

Database	Data ID
PubChem	12078

M. W.

171.58104

CAS

619-23-8

Similarity

N/A

ID: 89456

1-(bromomethyl)-3-chlorobenzene

$$$$ Data More

M. F.

C7H6BrCl

Suppliers	Catalog Number
Sigma Aldrich	136727
Alfa Aesar	A15844
Apollo Scientific	OR5035

Database	Data ID
PubChem	69838

M. W.

205.47954

CAS

766-80-3

Similarity

N/A

ID: 89457

1-tert-butyl-4-(chloromethyl)benzene

$$$$ Data More

M. F.

C11H15Cl

Suppliers	Catalog Number
Sigma Aldrich	191531
Alfa Aesar	A11856
Maybridge	SB00901

Database	Data ID
PubChem	88198

M. W.

182.6898

CAS

19692-45-6

Similarity

N/A

ID: 89458

2-tert-butylcyclohexan-1-one

$$$$ Data

M. F.

C10H18O

Suppliers	Catalog Number
Sigma Aldrich	237396
Apollo Scientific	OR5039
Bide Pharmatech	BD78691

Database	Data ID
PubChem	102681

M. W.

154.24932

CAS

1728-46-7

Similarity

N/A

ID: 89459

4-phenylcyclohexan-1-one

$$$$ Data More

M. F.

C12H14O

Suppliers	Catalog Number
Sigma Aldrich	196231
Alfa Aesar	L08614
Apollo Scientific	OR5040

Database	Data ID
PubChem	78605

M. W.

174.23896

CAS

4894-75-1

Similarity

N/A

ID: 89460

4-methylcyclohexan-1-one

$$$$ Data More

M. F.

C7H12O

Suppliers	Catalog Number
Sigma Aldrich	173614 W394807 66400
Alfa Aesar	A13186
Apollo Scientific	OR59464 OR5041

Database	Data ID
PubChem	11525

M. W.

112.16958

CAS

589-92-4

Similarity

N/A

ID: 89461

4-propylcyclohexan-1-one

$$$$ Data More

M. F.

C9H16O

Suppliers	Catalog Number
Sigma Aldrich	82160
Alfa Aesar	A11126
Apollo Scientific	OR5043

Database	Data ID
PubChem	142482

M. W.

140.22274

CAS

40649-36-3

Similarity

N/A

ID: 89462

pyridine-4-carbaldehyde

$$$$ Data More

M. F.

C6H5NO

Suppliers	Catalog Number
Sigma Aldrich	P62402 82730
Alfa Aesar	A10656
Apollo Scientific	OR5048

Database	Data ID
PubChem	13389

M. W.

107.11

CAS

872-85-5

Similarity

N/A

ID: 89463

1-(benzenesulfonyl)-2-nitrobenzene

$$$$ Data

M. F.

C12H9NO4S

Suppliers	Catalog Number
Sigma Aldrich	469009
Apollo Scientific	OR5050

Database	Data ID
PubChem	64984

M. W.

263.26916

CAS

31515-43-2

Similarity

N/A

ID: 89464

ethyl thiophene-2-carboxylate

$$$$ Data More

M. F.

C7H8O2S

Suppliers	Catalog Number
Sigma Aldrich	E49258
Alfa Aesar	A12302
Apollo Scientific	OR5056

Database	Data ID
PubChem	76052

M. W.

156.20222

CAS

2810-04-0

Similarity

N/A

ID: 89465

2-(methylsulfanyl)pyridine-3-carboxylic acid

$$$$ Data More

M. F.

C7H7NO2S

Suppliers	Catalog Number
Sigma Aldrich	251089
Alfa Aesar	L09920
Maybridge	BTB06287

Database	Data ID
PubChem	262400

M. W.

169.20098

CAS

74470-23-8

Similarity

N/A

ID: 89466

N-[(3R,4R,5R,6R)-4-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl...

$$$$ Data

M. F.

C16H28N2O11

Suppliers	Catalog Number
Apollo Scientific	OR5075T
TRC	A150750

Database	Data ID
PubChem	10295910

M. W.

424.40032

CAS

95673-98-6

Similarity

N/A

ID: 89467

1-methoxy-4-(2-phenylethenyl)benzene

$$$$ Data

M. F.

C15H14O

Suppliers	Catalog Number
Alfa Aesar	A17328
Apollo Scientific	OR5076

Database	Data ID
PubChem	1245920

M. W.

210.27106

CAS

1142-15-0

Similarity

N/A

ID: 89468

4-phenylbutan-2-amine

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M. F.

C10H15N

Suppliers	Catalog Number
Sigma Aldrich	M70533 09200
Alfa Aesar	A18804
Apollo Scientific	OR5082

Database	Data ID
PubChem	31160

M. W.

149.2328

CAS

22374-89-6

Similarity

N/A

ID: 89469

3,3-diphenylpropan-1-amine

$$$$ Data More

M. F.

C15H17N

Suppliers	Catalog Number
Sigma Aldrich	136298
Alfa Aesar	B22953
Apollo Scientific	OR5085

Database	Data ID
Wikipedia	3,3-Diphenylpropylamine
PubChem	79698

M. W.

211.30218

CAS

5586-73-2

Similarity

N/A

ID: 89470

2,6-dimethoxyphenol

$$$$ Data More

M. F.

C8H10O3

Suppliers	Catalog Number
Sigma Aldrich	D135550 W313718 38772
Alfa Aesar	B24253
Apollo Scientific	OR5086

Database	Data ID
Wikipedia	Syringol
PubChem	7041

M. W.

154.1632

CAS

91-10-1

Similarity

N/A

ID: 89471

2-amino-4-phenyl-1,3-thiazole-5-carbohydrazide

$$$$ Data

M. F.

C10H10N4OS

Suppliers	Catalog Number
Apollo Scientific	OR5088

Database	Data ID
PubChem	1481949

M. W.

234.2776

CAS

Similarity

N/A

ID: 89472

2,3-dimethoxyphenol

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M. F.

C8H10O3

Suppliers	Catalog Number
Sigma Aldrich	126330
MP Biomedicals	05202368
Alfa Aesar	44060

Database	Data ID
PubChem	78828

M. W.

154.1632

CAS

5150-42-5

Similarity

N/A

ID: 89473

(1-ethoxy-1-oxopropan-2-yl)triphenylphosphanium bromide

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M. F.

C23H24BrO2P

Suppliers	Catalog Number
Alfa Aesar	A13023
Apollo Scientific	OR5091
Bide Pharmatech	BD1578

Database	Data ID
PubChem	3084511

M. W.

443.313221

CAS

30018-16-7

Similarity

N/A

ID: 89474

2H,3H-[1,3]oxazolo[4,5-b]pyridine-2-thione

$$$$ Data

M. F.

C6H4N2OS

Suppliers	Catalog Number
Apollo Scientific	OR5092
Bide Pharmatech	BD146478

Database	Data ID
PubChem	658727

M. W.

152.17376

CAS

53052-06-5

Similarity

N/A

ID: 89475

6-chloro-2,3-dihydro-1,3-benzoxazole-2-thione

$$$$ Data

M. F.

C7H4ClNOS

Suppliers	Catalog Number
Apollo Scientific	OR5093
A&J Pharmtech	AJA-O12890 AJA-O12226

Database	Data ID
PubChem	2119214

M. W.

185.63076

CAS

22876-20-6

Similarity

N/A

ID: 89476

2-(methylamino)phenol

$$$$ Data

M. F.

C7H9NO

Suppliers	Catalog Number
Sigma Aldrich	711586
Apollo Scientific	OR5095

Database	Data ID
PubChem	69138

M. W.

123.15246

CAS

611-24-5

Similarity

N/A

ID: 89477

3-methyl-2,3-dihydro-1,3-benzoxazole-2-thione

$$$$ Data

M. F.

C8H7NOS

Suppliers	Catalog Number
Maybridge	AC29729
Apollo Scientific	OR5096

Database	Data ID
PubChem	139538

M. W.

165.21228

CAS

13673-63-7

Similarity

N/A

ID: 89478

3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

$$$$ Data

M. F.

C8H7NO2

Suppliers	Catalog Number
Sigma Aldrich	711594
Apollo Scientific	OR5097
A&J Pharmtech	AJA-O12221 AJA-O12885

Database	Data ID
PubChem	30846

M. W.

149.14668

CAS

21892-80-8

Similarity

N/A

ID: 89479

2-chloro-3,5-dinitropyridine

$$$$ Data More

M. F.

C5H2ClN3O4

Suppliers	Catalog Number
Sigma Aldrich	224049
MP Biomedicals	02101353
Alfa Aesar	L00770

Database	Data ID
PubChem	75738

M. W.

203.54008

CAS

2578-45-2

Similarity

N/A

ID: 89480

methyl 2-[4-(bromomethyl)phenyl]acetate

$$$$ Data

M. F.

C10H11BrO2

Suppliers	Catalog Number
Apollo Scientific	OR5099
Bide Pharmatech	BD91110

Database	Data ID
PubChem	11770640

M. W.

243.09714

CAS

7398-42-7

Similarity

N/A

ID: 89481

3-aminooxolan-2-one hydrobromide

$$$$ Data More

M. F.

C4H8BrNO2

Suppliers	Catalog Number
Sigma Aldrich	A44509 07253
MP Biomedicals	02157389
Apollo Scientific	OR5100

Database	Data ID
PubChem	73508

M. W.

182.01582

CAS

6305-38-0

Similarity

N/A

ID: 89482

{[(1S,2R,3r,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic ...

$$$$ Data

M. F.

C6H18O24P6

Suppliers	Catalog Number
Sigma Aldrich	289663 593648 80180
Apollo Scientific	OR5101S
Bide Pharmatech	BD147973

Database	Data ID
Wikipedia	Phytic_acid
PubChem	890

M. W.

660.035286

CAS

83-86-3

Similarity

N/A

ID: 89483

1H-imidazole

$$$$ Data More

M. F.

C3H4N2

Suppliers	Catalog Number
Sigma Aldrich	I0125 68268 56748 (more...)
MP Biomedicals	05203152 02102033 02102031 (more...)
Alfa Aesar	A10221

Database	Data ID
Wikipedia	Imidazole
PubChem	795

M. W.

68.07726

CAS

1834623

Similarity

N/A

ID: 89484

[(2R)-1-ethylpyrrolidin-2-yl]methanamine

$$$$ Data

M. F.

C7H16N2

Suppliers	Catalog Number
Sigma Aldrich	681709
Alfa Aesar	H57638
Apollo Scientific	OR5103

Database	Data ID
PubChem	854138

M. W.

128.21534

CAS

22795-99-9

Similarity

N/A

ID: 89485

methyl 2-chloropropanoate

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M. F.

C4H7ClO2

Suppliers	Catalog Number
Sigma Aldrich	139130
Alfa Aesar	A18541
Apollo Scientific	OR5107

Database	Data ID
PubChem	28659

M. W.

122.55018

CAS

17639-93-9

Similarity

N/A

ID: 89486

2-chloroacetaldehyde

$$$$ Data

M. F.

C2H3ClO

Suppliers	Catalog Number
Sigma Aldrich	317276 10907 22760
MP Biomedicals	05221284
Apollo Scientific	OR5108

Database	Data ID
PubChem	33

M. W.

78.49762

CAS

107-20-0

Similarity

N/A

ID: 89487

1-methyl-1H-pyrrole

$$$$ Data More

M. F.

C5H7N

Suppliers	Catalog Number
Sigma Aldrich	M78801 W509973
Alfa Aesar	B21451
Apollo Scientific	OR5110

Database	Data ID
PubChem	7304

M. W.

81.11578

CAS

96-54-8

Similarity

N/A

ID: 89488

2-isothiocyanato-1,3,5-trimethylbenzene

$$$$ Data

M. F.

C10H11NS

Suppliers	Catalog Number
Maybridge	SB01622
Apollo Scientific	OR5111

Database	Data ID
PubChem	138659

M. W.

177.26604

CAS

6095-82-5

Similarity

N/A

ID: 89489

2-[4-(hydroxymethyl)phenyl]acetic acid

$$$$ Data

M. F.

C9H10O3

Suppliers	Catalog Number
Sigma Aldrich	579610
Alfa Aesar	H27531
Apollo Scientific	OR5112

Database	Data ID
PubChem	3283498

M. W.

166.1739

CAS

73401-74-8

Similarity

N/A

ID: 89490

1-(2-nitrophenyl)piperazine hydrochloride

$$$$ Data

M. F.

C10H14ClN3O2

Suppliers	Catalog Number
Apollo Scientific	OR5117

Database	Data ID
PubChem	2771404

M. W.

243.69006

CAS

Similarity

N/A

ID: 89491

piperazin-1-amine

$$$$ Data

M. F.

C4H11N3

Suppliers	Catalog Number
Apollo Scientific	OR5119

Database	Data ID
PubChem	147392

M. W.

101.15024

CAS

30651-60-6

Similarity

N/A

ID: 89492

1-propylpiperazine

$$$$ Data

M. F.

C7H16N2

Suppliers	Catalog Number
Apollo Scientific	OR5120
Enamine	EN300-35515

Database	Data ID
PubChem	415812

M. W.

128.21534

CAS

21867-64-1

Similarity

N/A

ID: 89493

piperazine-1-carbaldehyde

$$$$ Data More

M. F.

C5H10N2O

Suppliers	Catalog Number
Sigma Aldrich	47727 392243
Alfa Aesar	A14757
Apollo Scientific	OR5121

Database	Data ID
PubChem	82191

M. W.

114.1457

CAS

7755-92-2

Similarity

N/A

ID: 89494

4-(4-phenylpiperazin-1-yl)aniline

$$$$ Data

M. F.

C16H19N3

Suppliers	Catalog Number
Apollo Scientific	OR5124

Database	Data ID
PubChem	9161520

M. W.

253.34216

CAS

Similarity

N/A

ID: 89495

4-[4-(2-methylphenyl)piperazin-1-yl]aniline

$$$$ Data

M. F.

C17H21N3

Suppliers	Catalog Number
Apollo Scientific	OR5125

Database	Data ID
PubChem	12493531

M. W.

267.36874

CAS

Similarity

N/A

ID: 89496

4-[4-(3-methylphenyl)piperazin-1-yl]aniline

$$$$ Data

M. F.

C17H21N3

Suppliers	Catalog Number
Apollo Scientific	OR5126

Database	Data ID
PubChem	7309527

M. W.

267.36874

CAS

Similarity

N/A

ID: 89497

4-[4-(4-methylphenyl)piperazin-1-yl]aniline

$$$$ Data

M. F.

C17H21N3

Suppliers	Catalog Number
Apollo Scientific	OR5127

Database	Data ID
PubChem	12493530

M. W.

267.36874

CAS

Similarity

N/A

ID: 89498

4-[4-(2-methoxyphenyl)piperazin-1-yl]aniline

$$$$ Data

M. F.

C17H21N3O

Suppliers	Catalog Number
Apollo Scientific	OR5128

Database	Data ID
PubChem	9161525

M. W.

283.36814

CAS

Similarity

N/A

ID: 89499

4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline

$$$$ Data

M. F.

C17H21N3O

Suppliers	Catalog Number
Apollo Scientific	OR5129
TRC	M266230

Database	Data ID
PubChem	154406

M. W.

283.36814

CAS

74852-62-3

Similarity

N/A

ID: 89500

4-[4-(3-chlorophenyl)piperazin-1-yl]aniline

$$$$ Data

M. F.

C16H18ClN3

Suppliers	Catalog Number
Apollo Scientific	OR5130

Database	Data ID
PubChem	1820369

M. W.

287.78722

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