ChemDraw 16.0...

ChemDraw 16.0

vii

1 : 1

1

2 : 5

ChemDraw 5

ChemDraw 5

6

7

3 : 13

13

13

15

16

35mm 16

17

19

4 : 23

23

27

27

39

42

45

5 : 51

51

52

53

ChemDraw 16.0

Copyright 1998-2016 PerkinElmer Informatics Inc., All rights reserved. i

54

58

6 : 60

60

65

67

76

79

80

99

100

100

7 : BioDraw (Professional ) 103

BioDraw 103

106

8 : 113

114

115

116

118

118

119

120

123

IUPAC 124

128

129

9 : 130

ChemDraw 16.0

Copyright 1998-2016 PerkinElmer Informatics Inc., All rights reserved. ii

130

131

134

136

138

138

141

147

150

152

ChemScript 155

10 : Struct=Name (Professional ) 157

Struct>Name 157

Name>Struct 161

163

FDA 163

11 : 164

164

ChemFinder 165

165

170

178

182

TLC 184

ChemNMR (Professional ) 189

12 : ChemDraw/Excel CombiChem 197

ChemDraw/Excel 197

198

ChemDraw 16.0

Copyright 1998-2016 PerkinElmer Informatics Inc., All rights reserved. iii

198

Excel 198

199

200

202

R- 203

204

ChemDraw/Excel 205

219

227

CombiChem 229

13 : 238

ChemScript 238

ChemScript 238

239

240

ChemScript API 241

242

245

14 : 247

247

247

250

258

261

263

268

273

ChemDraw 16.0

Copyright 1998-2016 PerkinElmer Informatics Inc., All rights reserved. iv

274

277

279

3D 280

281

15 : 286

286

289

291

291

292

297

ChemDraw Cloud 297

16 : 310

310

17 : 324

18 : ChemDraw Web 327

327

327

327

ChemDraw SciFinder (Professional ) 329

19 : 332

1: 332

2: 333

3: 335

4: 339

5: 343

6: 345

ChemDraw 16.0

Copyright 1998-2016 PerkinElmer Informatics Inc., All rights reserved. v

7: 348

ChemDraw 16.0

Copyright 1998-2016 PerkinElmer Informatics Inc., All rights reserved. vi

Windows 10 (32 64 )Microsoft Office 365 (32 ) Mac OS X 10.10.x

10.11.x (32 64 ).

ChemDraw

1

Windows Mac ChemDraw Active-X

.

140 ""

ChemDraw Cloud.

ChemDraw Web ChemDraw Cloud

ChemDraw Desktop ChemDraw Cloud

297 "ChemDraw Cloud "

.

1

293 ""

.

MDL 1

24 "

"

SKC Enhanced Stereochemistry

24 ""

ChemDraw E-Notebook.

ChemDraw E-Notebook ChemDraw

E-Notebook ChemDraw ChemDraw

ChemDraw 16.0

vii

: ChemDraw E-Notebook ChemOffice 16.0

308 "ChemDraw E-Notebook "

ChemDraw 16.0

viii

ChemDraw

ChemDraw

Online Technical Support Web

PerkinElmer Informatics Knowledge BaseFAQ Desktop

Support

PerkinElmer Web

1. Online Browse PerkinElmer Technical Support Web

2. Desktop Support

ChemDraw

ChemDraw/Excel

Microsoft Excel

Microsoft Excel

ChemDraw

1. FileOpen TemplatesAmino Acids

File (File ) Open Templates (Open

Templates ) Amino Acids

:

:

:

ChemDraw 16.0

1: 1/349

ChemDraw

ChemDraw F1 HelpContents

ChemDraw

1.1:

Web

ChemOffice

Web FAQ ()

ChemDraw Online Browse PerkinElmer

Technical Support

Web

1.

2. 3 ""

3.

ChemDraw 16.0

1: 2/349

http://www.cambridgesoft.com/services/coderequest/http://www.cambridgesoft.com/Services/DesktopSupport/

:

ChemOffice

ChemDraw

PerkinElmer Informatics Web

PerkinElmer Informatics Services

ChemDraw

ChemOffice

Performance

RAM RAM ChemOffice

(VM) RAM

RAM RAM

ChemDraw

1. Windows

2.

:ChemOffice

System Setup VGA

:

ChemDraw 16.0

1: 3/349

http://www.cambridgesoft.com/http://www.cambridgesoft.com/services/DesktopSupport/

3.

Web4.

ChemDraw 16.0

1: 4/349

http://www.cambridgesoft.com/contact/support/form/

ChemDraw

7

l 1:

l 2:

l 3:

l 4:

l 5:

l 6:

l 7:

ChemDraw

ChemDraw

ChemDraw Professional Windows

ChemDraw 16.0

2: 5/349

ChemDraw SearchStructureCurvesWindowsBiopolymer

/View

'X'

View Show

Main Toolbar

""

Dock Toolbar

Float Toolbar

ChemDraw 16.0

2: 6/349

BioDraw

BioDraw

103 "BioDraw (Professional )"

File New Document

1. FileOpen Style Sheets

2.

ChemDraw ChemDraw Items

ACS Document 1996 (ACS) 2

45 ""

File Open Open Open

File

Window

(Name

DescriptionTypeOther Info)

ChemDraw 16.0

2: 7/349

1. File Document Annotations Annotate

2.

3.

a. Add New Annotation Add New Annotation

b. New Keyword

c. New Content Add

4. OK

1. Annotate

2. Delete Keyword Yes

3. OK

File Revert

ChemDraw Edit

(RAM )

: ChemDraw

1. File Save

2.

3. Save As

4.

5. Save

: ChemDraw CDX

ChemDraw

.eps

ChemDraw

1. File Preferences Preferences

ChemDraw 16.0

2: 8/349

2. Open/Save

3. Prompt for Comment

1. Save Set Document Comment

2. OK


2. Open/Save

3. Saving Files Use Default File Format

CDX CDXML

CDX CDXML

: Macintosh ChemDraw 16.0 CDQuickLook.qlgenerator

QuickLook

Windows Windows CDX CDXML

Macintosh :

1. Finder

2. View Show Preview

3. CDX CDXML

ChemDraw 16.0

2: 9/349

ChemDraw

Enable Autorecovery


2. Open/Save

: Macintosh ChemDrawProfessional/ChemDraw PrimePreferences...

3. Save Files Every (5 )

Windows


2. Directories

3. Use Documents Location

Location for AutoSave/Autorecovery Path Browse

1. File Document Settings Reaction Display

2. Numeric Style RomanArabic Alphabetic

Starting From:

3. OK

1.

2. Edit Select All

3. Structure Autonumber Reaction

ChemDraw 16.0

2: 10/349

1. Edit Select All

2. Edit Undo Autonumber Reaction

ChemDraw 16.0

2: 11/349

: Edit Redo Autonumber Reaction

Edit Select All

Structure Clear Reaction Numbers

ChemDraw 16.0

2: 12/349

Document Settings Page Setup

View :

:

.1 1

.1

1

1. File Document Settings Document Settings

2. Layout Pages

3. Document Size

15 ""

4. Margin Preferences

5. 14 ""

6. OK

ChemDraw

1. File Document Settings

2. Layout Poster

ChemDraw 16.0

3: 13/349

3. HeightWidthPage Overlap

4. (Print Registration Marks)

5.

6. OK

1


2. Header/Footer

3.

4.

5.

&f

&p

&d

&t

6.

&c

&r

() &l

ChemDraw 16.0

3: 14/349

3.1: A) B)

3.2: A) B)

File Page Setup

Paper.

Orientation.

Margins. 0.5

Printer.Print Options

ChemDraw

1. File Page Setup

2. OK

3. File Print

ChemDraw 16.0

3: 15/349

4. Print OK

1.

2. File Print ChemDrawPrint

3. Print OK

Select Printer.

Print to File. .prn

Find Printer.Select Printer

Page Range.Print

Options Selection

Number of copies. 1

(25 400%)

/

35mm

35 mm 35 mm

2:3 7 x 10.5

7 x 10.5

35 mm

1. File Preferences

2. Building/Display

ChemDraw 16.0

3: 16/349

3. Show 35mm Slide Boundary Guides

4. OK

Page Setup 2 35 mm

1 999%

1.

:

2.

ViewMagnify

ViewReduce

ViewActual

ViewShow Document

(Other

1 999 % )

File Preferences General

View Show Rulers

ChemDraw 16.0

3: 17/349

3.1: :A) B)

2 2

:

View Show Crosshair

1.

2.

X Y Shift

2

1.

2.

3. 2

ChemDraw 16.0

3: 18/349

4. 2

1 10 pt

Alt

1.

2.

2

Insert Table OK

:

1.

2. Borders Table Borders

ChemDraw 16.0

3: 19/349

3. Setting

4. Style

5.

6. OK

1.

2. Size To Fit Contents

1.

2.

Align

ChemDraw 16.0

3: 20/349

Align

ChemDraw Tab

1.

2.

3. Tab 2

4. 2 2 20

5. 3 Tab

:

1

1.

2.

94 ""

3. 1 Tab 3

Tab 2

1 20

1.

2.

94 ""

ChemDraw 16.0

3: 21/349

1.

2. Shift

X Y

1.

2. Shift

3. Shift Y

4.

5. Control + Shift +

6.

1.

2.

3. Tab 2

ChemDraw 16.0

3: 22/349

ChemDraw Preferences Document Settings

Preferences

l

l

l

l

l

ChemDraw

1. Preferences File Preferences

ChemDraw 16.0

4: 23/349

2. Use Defaults

ChemDraw GUI ()ChemDraw

ChemDraw ChemDraw Large

1. File Preferences General

2. Theme

3. OK


2. Directories

3. Use Documents Location

Open


2. Open/Save

3. Opening Files Use Default File Format

// MDL

1 Preferences

Building/Display Show Stereoflags When Opening MDL Format Files

SKC Enhanced Stereochemistry Preferences

Building/Display Use Enhanced Stereochemistry When Saving to SKC File Format

ChemDraw 16.0

4: 24/349


2. Open/Save

3. Opening Files

Enter Return

Alt + Enter

1. File Preferences

2. Building/Display

- Alt + Enter

- Alt + Enter

3. OK

/

5

ChemDraw 16.0

4: 25/349

5

1. File Preferences

2. General

ChemDraw Items

ChemDraw Items ChemOffice 2016

C:\ProgramData\PerkinElmerInformatics\ChemOffice2016\ChemDraw\ChemDraw Items

ChemDraw Items


2. Directories

3. Add New OK

4. Move Up Move Down

5. Remove Default Paths

ChemDraw ChemDraw

1. File Preferences

2. Open/Save Browse

3. New from Any Style Sheet Changes Default

4. OK

File New

ChemDraw 16.0

4: 26/349

CDS

CDS ChemDraw Items (File

) Open Templates

1. File Save As

2. (OS X:) CD Style Sheet (cds)

3. Save

1 XML XML

Toolbars.xsd

(

)

XML

C:\Programdata\PerkinElmerInformatics\ChemOffice2016\ChemDraw\GUI\Common\XML\Toolbars

Toolbars xml

xml

xml

XML XML Toolbars.xsd

XML

xml ChemDraw

XML

: png

ChemDraw 16.0

4: 27/349

.

.

.

/.

Document Settings

File Document Settings Drawing

Object Settings

File Apply Document Settings

from

Drawing

ChemDraw 16.0

4: 28/349

Fixed Length.Clean Up Structure

64 "" 134 ""

Spacing.

(1 100%)

Line Width.

Bold Width.

1.5

Margin Width.

63 ""

ChemDraw 16.0

4: 29/349

Hash Spacing.

Chain Angle. Clean Up Structure (1

179) 79 "" 134 ""

.Object Settings

Indicators Atoms Bonds.136 ""


2. Drawing

3. OK

ChemDraw


2. Atom Labels

3. Show Labels On Terminal Carbons

ChemDraw 16.0

4: 30/349

1.

2. Object Object Settings

3. OK

Analysis Chemical Properties

"Molecular Weight" "MW"

Analysis

Chemical Properties


2. Property Labels

ChemDraw 16.0

4: 31/349

3. Analysis

4. Edit Label Edit Label OK

5. OK

6. 4

7. OK

()

()

()

Document Settings

Object Settings Text


2. Document Settings Text Captions Atom Labels

3.

4. OK

ChemDraw 16.0

4: 32/349

Normal.

Superscript. 25%

Subscript. 25%

Formula.

1

Text Style

Automatic ().

Variable (). ()

Fixed.

Object Settings

Object Settings

1.

2. Object Object Settings Object Settings

ChemDraw 16.0

4: 33/349

Object Settings Text Captions 1

4

Flush Left.

.

Flush Right.

Justified.

Centered ()Flush Left ()Flush Right ()Stacked Above (

) Automatic ()

: Stacked Above () Alt + Enter

: IUPAC Flush Right ()

(F3C- CF

3-

)CH3- H

3C-

ChemDraw ()

ChemDraw 16.0

4: 34/349

4.1: A) B) C) D)

ChemDraw

NNCH3

NCH3 3 C3

C5

1

CH3C5 NCH

3

H3CNCH

3NCH

3

ChemDraw 16.0

4: 35/349

C1 2 3

C4 2 3

Text


2. Document Settings Text Captions Atom Labels

3.

4. OK

.27 ""

ChemDraw 16.0

4: 36/349

1.

2.

TextFontStyle Size

3.

1.

2. Text

Text

ChemDraw 16.0

4: 37/349


2. Drawing

3. Margin Width

4. OK

File

Apply Document Settings from

:

File Open Style Sheets

1. FileApply Document Settings fromOther Select document

2.

3. Open

1.

2. Object Apply Object Settings from

3.

No

Yes

File Document Settings Biopolymer

Display

Object Settings

ChemDraw 16.0

4: 38/349

Biopolymer Display

Residues per line.

Residue per block.

Amino-acid Termini. NH2/COOH H/OH

: NH2/COOH H OH N

C

XML ChemDraw

Hotkeys.xml

2

l

Go > Applications > Right-click on ChemDraw > Choose Show Package Contents >

Contents > Resources > SpecialPurpose > ChemDraw Items > Hotkeys.xml

l

Custom location folder > ChemDraw Items > Hotkeys.xml

: Hotkeys.xml

Hotkeys.xml

ChemDraw

"":

"":

"AA1": (1 )

"DNA":DNA

"RNA":RNA

"":

Bond Generic

( EnterSpace

BackSpace)

: "S" "s" 1

hotkeys.xml

ID

ID

LABELTEXT

SPROUT

CHARGE

FREE_SITE /

UPTO_SITE /

EXACT_SITE /

ATOMNUMBER /

ATTACHMENTPOINT

BONDORDER

BONDDISPLAY

BONDPOSITION

BONDDOUBLEPOSITION

FUSERING

DIALOG

TOOLMODE

AA1 AA1 1

DNA DNA DNA

RNA RNA RNA

:

LABELTEXT

BONDDISPLAY

TOOLMODE

ChemDraw 16.0

4: 40/349

LASSO TLCPLATE

MARQUEE BENZENE

3DTRACKBALL CYCLOPENTADIENE

MASSFRAG CYCLOHEXANECHAIR2

ERASER CYCLOHEXANECHAIR1

TEXT CYCLOOCTANE

SOLIDBOND CYCLOHEPTANE

MULTIBOND CYCLOHEXANE

DASHEDBOND CYCLOPENTANE

PEN CYCLOBUTANE

HASHEDBOND CYCLOPROPANE

ARROW TEMPLATE

HASHEDWEDGEDBOND SNAKINGCHAIN

ORBITAL ACYCLICCHAIN

BOLDBOND QUERY

DRAWINGELEMENTS TABLE

WEDGEDBOND ARC

BRACKET WAVYBOND

HOLLOWWEDGEDBOND CHEMICALSYMBOLS

: ChemDraw

Hotkeys.xml

: "Smart Quotes"

ChemDraw

1. hotkeys.xml

2. hotkeys.xml

3.

4. hotkeys.xml

5. ChemDraw

: hotkeys.xml

ChemDraw

ChemDraw 16.0

4: 41/349

ChemDraw 35 mm

1600

ChemDraw

.

.

.

.

1. File Document Settings Colors

2.

3. OK

1. View Show Periodic Table Window

2.

3. OK

ChemDraw 16.0

4: 42/349

: ChemDraw

1.

2. ColorBy Element

:

20 27 ""

: Color


2. Colors

3. () Other Color

4. Basic Colors Custom Colors

5. OK Color

ChemDraw 16.0

4: 43/349

4.2: A) Color refiner B) Luminosity

6. Color Refiner 1

7. Luminosity

8. RGB

9. Add to Custom Colors

10.OK

()289 "

"

1. File Preferences

2. General Print Background Color

3. OK

ChemDraw 16.0

4: 44/349

ChemDraw

ChemDraw

:

1.

2. Page SetupDrawingText SettingsColor Palette

3. File Save As

4. Save As

a. ChemDraw

b.

c. ChemDraw Items

5. OK

ACS Document 1996:14.4 pt

:2 pt

:0.6 pt

:1.6 pt

:2.5 pt

():120

( %):18

:

:10 pt

:

:10 pt

( x ):540 pt x 720 pt

:US Letter

(%):100

ChemDraw 16.0

4: 45/349

Adv.Synth Catal.

:17 pt

:2 pt

:1 pt

:1.6 pt

:2.5 pt

():120

( %):18

:

:10 pt

:

:12 pt

( x ):540 pt x 720 pt

:US Letter

(%):100

J.Chin.Chem.Soc.:18 pt

:2.5 pt

:1 pt

:2 pt

:2.5 pt

():120

( %):20

:

:12 pt

:

:12 pt

( x ):693 pt x 918 pt

:US Letter

(%):80

J. Mol.Mod.(1 ):14.4 pt

:2 pt

:0.6 pt

:1.6 pt

:2.5 pt

():120

ChemDraw 16.0

4: 46/349

( %):18

:Times New Roman

:10 pt

:Times New Roman

:10 pt

( x ):8.5 cm x 25.4 cm (1

); 17 cm x 25.4 cm (2 )

:US Letter

(%):100

:30 pt

:2 pt

:1 pt

:2 pt

:2.7 pt

():120

( %):12

:

:10 pt

:

:12 pt

( x ):7.5 in x 10 in

:US Letter A4 ()

(%):100

:30 pt

:4 pt

:1.6 pt

:2 pt

:2.7 pt

():120

( %):15

:

:12 pt

:

:16 pt

( x ):7.5 in x 10 in

ChemDraw 16.0

4: 47/349

:US Letter

(%):100

Phytomedicine:20 pt

:1.33 pt

:1pt

:1.25 pt

:3 pt

():120

( %):8

:

:12 pt

:

:12 pt

( x ):540 pt x 720 pt

:US Letter

(%):100

RSC:0.43 cm

:0.056 cm

:0.016 cm

:0.044 cm

:0.062 cm

():120

( %):20

:

:9 pt

:

:9 pt

( x ):8.9 cm x 25.4 cm (1

); 19 cm x 27.7 cm

:US Letter

(%):100

ChemDraw 16.0

4: 48/349

Science of Synthesis:17 pt

:2 pt

:0.8 pt

:2.25 pt

:2.5 pt

():120

( %):18

:

:10 pt

:

:10 pt

( x ):19.79 cm x 27.15 cm

:A4

(%):100

Synthesis, Synlett:17 pt

:2 pt

:0.8 pt

:1.3 pt

:2.5 pt

():120

( %):18

:

:10 pt

:

:10 pt

( x ):12 cm x 26.7 cm

:A4

(%):100

Verlag Helvetica Chimica Acta:17 pt

:2.9 pt

:0.54 pt

:2 pt

:2 pt

():120

ChemDraw 16.0

4: 49/349

( %):14

:

:10 pt

:

:12 pt

( x ):368 x 720 pts

:US Letter

(%):100

Wiley Document:17 pt

: 2.6 pt

: 0.75 pt

:2 pt

:2.6 pt

():120

( %):18

:

:12 pt

:

:12 pt

( x ):19.79 x 27.15 cm

:A4

(%):100

ChemDraw 16.0

4: 50/349

()

:

3 tert-

A a

F f

Ph P 4

Ac A 5

H h

Q* q

Br b

I i

R r

n-Bu 1

K k

S s

s-Bu 2

Me m

Si S

t-Bu 3

N n

ChemDraw 16.0

5: 51/349

TMS t

C c

Na N

X x

Cl C l

O o

COOCH3 E

D d

OTs T

CH2OH 6

Et e

P p

B B

1

d

2

y

3

l

4

c

ChemDraw 16.0

5: 52/349

b

r

w

f

H

/ (

)

?

h

5 5

6 6

7 7

8 8

2 9 0

.()

' ()

-

+

1 0

2 9

3 8

Atom Properties / () ?

ChemDraw 16.0

5: 53/349

Choose Nickname

= ()

BackspaceDelete

Space

File

Ctrl + N

Ctrl + O

Ctrl + S

Shift + Ctrl + S

Ctrl + P

Shift + Ctrl + P

Ctrl + W

ChemDraw Alt + F4

Edit

Ctrl + X

Ctrl + C

CDXML Ctrl + D

ChemDraw 16.0

5: 54/349

Ctrl + V

Ctrl + A

Ctrl + Z

Shift + Ctrl + Z

Ctrl + Y

SMILES Alt + Ctrl + C

MOL

Alt + Shift + Ctrl + O

SMILES

Alt + Ctrl + P

MOL/CDXML

Alt + Shift + Ctrl + P

View

F5

F8

F7

F6

F11

Ctrl

Object

Ctrl + L

ChemDraw 16.0

5: 55/349

Ctrl + E

Shift + (

3

)

Ctrl + G

Shift + Ctrl + G

Ctrl + J

F2

F3

Shift + Ctrl + H

Shift + Ctrl + V

180 Alt + Shift + Ctrl + H

180 Alt + Shift + Ctrl + V

(Rotate Objects

)

Ctrl + R

(Scale Objects

)

Ctrl + K

Alt + Shift + Ctrl + L

Alt + Shift + Ctrl + C

Alt + Shift + Ctrl + R

Alt + Shift + Ctrl + T

Alt + Shift + Ctrl + M

Alt + Shift + Ctrl + B

Structure

ChemDraw 16.0

5: 56/349

Shift + Ctrl + K

Shift + Ctrl + N

Alt + Ctrl + N

Text

Shift + Ctrl + L

Center Shift + Ctrl + C

Shift + Ctrl + R

Justified Shift + Ctrl + J

Shift + Ctrl + M

Ctrl + T

Bold Ctrl + B

Ctrl + I

Ctrl + U

Formula Ctrl + F

F9 ()

F10 ()

() Alt + 248 ()

Drawing

Ctrl +

Shift + Ctrl +

ChemDraw 16.0

5: 57/349

(X Y

)

(X Y

)

Shift + ()

Ctrl + Alt + Tab

Ctrl + ()

Shift +

()

Ctrl + (

)

Alt + Shift + ( )

Ac Bz c-C7H13 cyclopropyl DPIPS i-C4H9

Ad BOM c-C8H15 Cys DPTBS i-C5H11

Ala Bs c-Hx Dan DTBMS i-Pr

Alloc Bt C10H20 DEAE DTBS Ile

Allyl Btm C10H21 DEIPS Et Im

Am Bu Cbz DMIPS Fmoc Leu

Arg Bzh cHx DMPM Gln Lys

Asn Bzl CoA DMPS Glu m-C6H4

Asp BzOM Cy DMTr Gly m-Phenylene

Benzoyl c-C3H5 cyclobutyl DNP His m-Tolyl

ChemDraw 16.0

5: 58/349

Benzyl c-C4H7 cycloheptyl Dnp i-Am MDIPS

Bn c-C5H9 cyclooctyl Dns i-Bu MDPS

Boc c-C6H11 cyclopentyl DNS i-C3H7 Me

MEM n-Pr Phenyl s-Butyl TBDMS Thr

Mes N3 Pht s-C4H9 TBDPS TIPDS

Met neo-Am Piv s-C5H11 TBMPS TIPS

MMTr neo-C5H11 PMB SEM TBS TMS

MOM Np PMBM Ser TDS Tos

MPM o-C6H4 PNB SES Tf trans-

Cinnamyl

Ms o-Phenylene Poc t-Am Tfa Troc

MTM o-Tolyl PPi t-BOC TFA Trp

n-Am p-C6H4 Pr t-Boc Thexyl Trt

n-Bu p-Phenylene Pro t-Bu THF Ts

n-C3H7 p-Tolyl Pv t-Butyl Thf Tyr

n-C4H9 Ph s-Am t-C4H9 THP Val

n-C5H11 Phe s-Bu t-C5H11 Thp Xyl

ChemDraw 16.0

5: 59/349

ChemDraw

103

"BioDraw (Professional )" 130 ""

311 ""

2

6.1:

6.2:

5

251 "

"

DoublePlain

ChemDraw 16.0

6: 60/349

1

2

1.

2.

3.

3

3

3

4

1.

2.

Bond

Properties

258 ""

:

2 1

"" ""

1.

ChemDraw 16.0

6: 61/349

2. ()

1.

2.

: ChemDraw

51 ""

1.

2.

1

: (/) (/

)

ChemDraw 16.0

6: 62/349

1.

2.

Bond Position

2

1.

2.

3. Shift

: 94 ""

Shift 1

1.

ChemDraw 16.0

6: 63/349

2. Object Bring to Front

Object Send to Back

:

Bring To Front

Send To Back

182 ""

ChemDraw

45 ""

: Alt

1. Object Fixed Lengths Fixed Lengths

2.

120 15

1. Object Fixed Angles Fixed Angles

2.

120

.4167 120

1. File Document Settings Drawing

ChemDraw 16.0

6: 64/349

2. Fixed Length incmpt picas

3. Chains Angle

4. OK

28 ""

OH

1.

2.

3. OH

4.

70 " " 51 "

"

View Show Periodic Table Window

ChemDraw 16.0

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.

CH4

H2

.

.

.

.

1.

2. 1

3.

Backspace Delete

Backspace Delete

Delete

ChemDraw 16.0

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"Phenol"

"Phenol"

1.

2. Phenol

3.

25 " "

Text


2. Text Captions Atom Labels

3.

4. OK

ChemDraw 16.0

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1.

2.

Text

Style Format Options

3.

:

Text

Style

1.

2.

3. Color

4.

ChemDraw 16.0

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1.

2. Color

1.

2. Color

1.

2.

ChemDraw ChemDraw

Character Map

256 ASCII

Symbol

Character Map /

View Show Character Map Window

ChemDraw 16.0

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(

)

8 1

Back

ChemDraw

ChemDraw

ChemDraw Items Hotkeys.xml

tert-

1.

2.

3. 3 (tert-) "t-Bu"

4. "t-Bu" Structure Expand Label

ChemDraw 16.0

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n ()o ()i () -2-

( A) (

B)

1.

2. Shift n

: 51 ""

1

152 "

"

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MeEtPh ChemDraw Items

4

"Ph"

152

""

1.

Et

File List nicknames List Nicknames

Paste

Done

1.

2. = () Choose Nickname

ChemDraw 16.0

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3.

:

4. OK

:

"OTHP" "PHTO" "THP"

"THPO" 33 ""

ChemDraw

3

ChemDraw 16.0

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1.

2.

3. Structure Expand Label

1.

2. Structure Contract Label

:

(NameDescriptionGUID (Globally Unique Identifier) TypeOther Info)

1.

2. Object Annotate Annotate

3. Keyword

Add New Keyword

4. () Content

5. OK

()

ChemDraw 16.0

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1. Annotate

2. Delete Keyword

3. OK

ChemDraw

File Preferences Building/Display

Automatic Atom Label Alignment ().

"CH3" "H

3C"

Automatically Rectify Hydrogens in Atom Labels ().

"CH3" "CH

2"

File Document Settings Atom

Labels

/

1. File Documents and Settings

2. Atoms Labels Show Labels on Terminal Carbons

3. OK

1

1. (1 )

2. Object Settings Object Settings

3. Atoms Labels Show Labels on Terminal Carbons

ChemDraw 16.0

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Show Terminal Carbon Labels

/

"CH3OH" ()

Analysis

1.

2. Interpret Chemically

3. Interpret Chemically

Analysis

161 ""

1. Analysis

2.

ChemDraw 16.0

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6.3: a) b) c) d) (1)e)

f) g) h) i)

(2)j)

1.

2.

52 ""

63 ""

Alt

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1. File Preferences

2. Building/Display Sprout Rings Instead of Spiro When Clicking

2

1. 1

2.

6.4: a) b)

1.

2. Ctrl

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2

Shift

Shift

1.

2.

Ctrl

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: Ctrl

Drawing Settings

15

Object Fixed Length ( )

Clean Up Structure

Fixed Lengths X

Fixed Lengths Ctrl + Alt

Fixed Angles

Fixed Angles X 15

1.

2. Add Chain

3.

4. Add

Alt

ChemDraw 16.0

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Fixed Angles

15 Alt

() 3

() A) B) C)

ChemDraw

2

1.

6.5: A)

2.

ChemDraw 16.0

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a.

b.

Curves

()

ChemDraw 16.0

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: "left" () "right" ()

1.

2. Shift

"+"

3. Shift

ChemDraw 16.0

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138 ""

Alt 2

1.

2. Color

() FilledFadedShaded

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1.

2. Color

3. FilledFaded Shaded

1. Object Group 96 "

"

2. 94

""

1.

2.

3.

6.6: A)

1.

2.

ChemDraw 16.0

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1.

2.

90120180270

1.

ChemDraw Standard

ChemDraw

2.

1.

2.

3.

4.

Info View Show Info Window

X Info

ChemDraw 16.0

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Info

Info Info 94

"Info "

{ }[ ] ( )

263 ""

1.

2.

1.

2.

3.

1.

2.

:

1.

2. Object Add Frame and select a frame type

ChemDraw 16.0

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ViewOther ToolbarsPen Tools

1.

2. "+"

3.

"+" ( ) "+"

.

ChemDraw 16.0

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.

Curves Closed

Curve FilledFaded Shaded

Color

6.7: A) B) C) D) E)

ChemDraw 16.0

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1.

2.

3.

1.

2.

Alt

Control + Alt + Tab

1

1.

2.

3.

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: 96 ""

Shift

Edit Select All Ctrl + A

Esc

Shift

1 Shift

:

1. ()

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2.

3.

(

)

1.

2.

Shift Shift

X Y

1.

2.

3. Ctrl

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: 1

1.

Object Rotate

Rotate Objects

2. degrees CW degrees CCW

3. Rotate Atom Labels

4. Rotate

1.

2. Edit Repeat Rotate

1. ("+")

6.8: A)

2. Alt

ChemDraw 16.0

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6.9: B)

3.

:

1.

2.

Shift

1.

2. 1

: Alt

10

1. 1

2. Ctrl

Shift + Ctrl

Info

/View Show Info Window

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Pointer

X Y dX dY X

Y

Selection

X Y W H

Other

Angle Dist

%

X Y

1.

2. Ctrl

3. Object Flip Horizontal Flip Vertical

Delete

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Edit Clear

2

1.

2. Shift 2

3. Object Join

2

1. 2

2. 2

3. Object Join

:

2

13 " "

Integral

Integral

Integral

1

1.

2. Object Group

1

ChemDraw 16.0

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(Integral )

1.

2. Object Group

3. Group Integral

Integral

1. Integral

2. Group Integral

: Integral

1.

2. Object Ungroup Group Ungroup

1

1.

2.

Object Scale

Scale Objects

3.

ChemDraw 16.0

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Scale selected objects so that

median bond is Fixed Length (0.4167 in)

Scale selected objects so that median bond is

Scale by

100% 100%

4. Scale

()

1.

2. Object Center on Page

:

2

1.

2. Object Align

:

3

1.

2. Object Distribute Vertically Horizontally

ChemDraw 16.0

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6.10:

Clean Up Structure

Clean Up Structure

97 "" 15 ""

Clean Up Structure

45 "

"

15

Clean Up Structure

Clean Up Structure

1.

2. Structure Clean Up Structure Shift + Ctrl + K

ChemDraw 16.0

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: Clean Up Structure

144 "" 119 "

"

Check Structure (Formula )

1.

2. Structure Check Structure

3. Ignore

4. Ignore All

5. Stop

1. File Preferences

2. General Check Structure When Copying to Clipboard or Exporting

ChemDraw

ChemDraw 16.0

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View Show Chemical

Warnings

Display Warnings

Display Warnings

Check Structure (Structure Check

Structure )

Explain This Warning

Structure Check Structure

1. File Preferences

2. Warnings

3. OK

Valence and Charge

Errors

Unbalanced

Parentheses"" ""

Invalid Isotopes

24CH3

Isolated Bonds

Atoms Near Other

Bonds

Unspecified Stereo

ChemDraw 16.0

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Chemistry

Ambiguous

Stereochemistry

4

Stereobond between

Chiral Atoms2

Linear Atom 180 2

ChemDraw 16.0

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BioDraw (Professional )

ChemDraw BioDraw

View Show BioDraw Toolbar

BioDraw

/

X Y

(DNA )

1. GroupIntegral

2. Group Ungroup

BioDraw

ChemDraw Professional

1.

2. View Templates

BioDraw

ChemDraw 16.0

7: BioDraw (Professional) 103/349

Advanced BioDraw

Anatomy

ChemDraw 16.0


Animals

Bio Instruments

Microorganisms

ChemDraw 16.0


Organelles

150 ""

BioDraw BioDraw BioDraw

G

DNA 2

()

(

)

()

()

/

tRNA

BioDraw

ChemDraw 16.0


G (

)

G (

)

()

1. BioDraw ()

2. ()

(Object Fixed Angles )

15 Shift

:

()

() BioDraw ()

ChemDraw 16.0


3

1. BioDraw

2.

(Object Fixed Angles )

15 Shift

4

7.1: A) B) C) D)

ChemDraw 16.0


DNA

DNA

1. BioDraw DNA

2.

Object Fixed Angles DNA 15

Alt

DNA 4 2

7.2: DNA :A) B) C) D)

DNA ()

1.

2. Color

3. Curves FilledShaded Faded

tRNA

tRNA

1. BioDraw tRNA

2. tRNA

tRNA

1. BioDraw

2.

ChemDraw 16.0


pBI

1. BioDraw

2. Insert Plasmid Map

3. Insert Plasmid Map OK

ChemDraw 16.0


1. Regions

2. Regions

1 1000 1

1000

3. Start End Add Markers At Region Ends

4. Add

5. 2 4

6. OK

1. Markers

2. Markers Position

3. Label

4. Add

5. OK

1.

( )

2.

ChemDraw 16.0


( )

ChemDraw 16.0


3

()

ChemDraw

Biopolymer ViewShow Biopolymer Toolbar Biopolymers

Biopolymers

:

(1 ):

L D :L D

DNA :DNA

RNA :RNA

1. Biopolymer

AA1 ( (1 ) ). 1

IUPAC

L 1

ChemDraw 16.0

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D D

D (1 ) D (3 ) D-

: Shift L D

Shift 1 D L

Shift 1

: 114 "" (3 )

DNA . DNA

RNA . RNA

2.

3. 1

: 124 "IUPAC "

4. 2

5. ENTER Esc

Residue replacement

Biopolymers

IUPAC

aAla

Space Enter Tab

ChemDraw 16.0

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b bAla bb

b-amino acid b b

3

D d-D

: D- amino acid b- amino acid D-b

Residue replacement

121 ""

Toggle Amino Acid Style AA1AA3 1 3 (

)

1.

2. Toggle from Amino Acid Style AA1AA3

Toggle Amino Acid Stereo LD L D ()

1.

2. Toggle Amino Acid Stereo LD

NH2

OH (ArgAad) Trt Fmoc

( )

1. (

2. )

ChemDraw 16.0

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NH2

OH O

OH

)

FASTA 1 IUPAC FASTA

DNARNA

IUPAC

1. Paste Special

ChemDraw 16.0

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2. 3

FASTA Peptide

FASTA RNA

FASTA DNA

ChemDraw 16.0

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ChemDraw

1. (H-Ala-Gly-Pro-NH2)

2. Paste SpecialBiopolymer

:

1. 1 (

Shift )

2. Structure Expand Label

:

()

()

1.


Ala Ala' Ala'

ChemDraw 16.0

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Clean Up Biopolymer

1

ObjectObject

SettingsBiopolymer Display

:

1. Expand Label

2.

3. Ser

hSer

8.1: 2

1. Select Linked Objects


8.2:

ChemDraw 16.0

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hSer

1.

2. BiopolymerMerge Sidechains With Residue

ChemDraw 16.0

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1.

2.

3. Delete

Biopolymer Insertion Replacement 2

Insertion Insertion

4 Gly

Biopolymer Replace current residue

Replacement

3 G

1.

2. Biopolymer

3. 4 Gly

4. Biopolymer Replace current residue Gly

5. Ala Ala Gly

ChemDraw 16.0

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1. 2 Gly

2. L-amino acid Beta-amino acid

3. Cys Gly Cys

1

1.

2.

3.

: ()

3' (DNA/RNA )

ID

ID

1.

2. Show Residue ID ID

()

1

Alt + Enter

Alt + Enter

ChemDraw 16.0

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1.

2. (His)

3. Alt + Enter

Biopolymer

()RNA DNA

2

1. Modify Nickname

2. Modify Nickname

3. OK

ChemDraw 16.0

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IUPAC

IUPAC

IUPAC

3

A A Ala

C C Cys

G D Asp

T ( U) (

)

E Glu

R A G [

]

F Phe

Y C T [

]

G Gly

S G C [3

]

H His

W A T [2

]

I Ile

K G T [

]

K Lys

M A C [

]

L Leu

B CG T [A

(B A

)]

M Met

D AG T [C

]

N Asn

H AC T [G

]

P Pro

V AC G Q Gln

ChemDraw 16.0

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[RNA

U DNA

T

]

N [RNA

A/U/G/C

DNA

A/T/G/C ]

R Arg

S Ser

T Thr

V Val

W Trp

Y Tyr

3

IUPAC

3

B Asx

Z Glx

J Xle

X Xaa ()

IUPAC

3

O Pyl

U Sec

Aib

ChemDraw 16.0

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Abz 2-

Nle

1 Arg 2

Asp 2

Asp

Arg

1 2

Modify Nickname

ChemDraw 16.0

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3

1. 2

2. Gly-3 Arg-3

Modify Nickname

3

1. 2

2. Met-4 Met-5

Modify Nickname 2

ChemDraw 16.0

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3.

Cys 2

A B 2

A

GIVEQCCTSICSLYQLENYCN

B

FVNQHLCGSHLVEALYLVCGERGFFYTPKT

Paste SpecialFASTA Peptide

Biopolymer

1.

2. A C(6) C(11)

1. A C(7) B C(7)

2. A C(20) B C(19) 1

ChemDraw 16.0

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Lys-Asp Lys-Glu

1. Lys Asp Glu

2. Lys 1

ChemDraw 16.0

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1.

2.

Color

Color

Object Object Settings Drawing

OK

ChemDraw Integral Integral

ChemDraw 16.0

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9.1: A) B) C)Integral

9.2: A) Integral B)

1.

2. Structure Contract Label Contract Label

ChemDraw 16.0

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3.

4. OK

:

Ignore Ignore All

Stop

ChemDraw

1.

2.

3. Structure Expand Label Expand Label

:

:

H-Ala-OH

ChemDraw 16.0

9: 132/349

:

:

1.

2. ("CH2NHCH3" )

3.

4. Expand Label Structure Expand Label

Expand Label

1.

2.

3.

4.

ChemDraw 16.0

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9.3:

Drawing Settings

((Cp)2Fe)

274 ""

9.4:

ChemDraw 16.0

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1.

2. Structure Add Multi-Center Attachment

1.

2.

: Alt

Add Variable Attachment

3

3 1

9.5:

ChemDraw 16.0

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1.

2. Structure Add Variable Attachment

3.

:

: 5

1

: Alt

:

(123)

(atom1)

()

(abc)

ChemDraw 16.0

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:

1. 1

2.

AtomShow Atom number

'()

1.

2. Atom Show Atom Number

:

1.

2.

:

2

3. Text

1. Position Position

Indicators

2.

ChemDraw 16.0

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()

1.

2.

: X Y Shift

:

1.

2. Object Flatten

: Z

ChemDraw 16.0

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1

: Alt

1

1 /

ChemDraw 2

Beyer

ChemDraw 16.0

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9.6:

300

Enhanced Retrosynthesis Results

ChemDraw 16.0

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Copy to Clipboard

1 Add to New Document Chemdraw

: ChemDraw Professional

2- (332 " 1:")

1. 3

ChemDraw 16.0

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2. 2-

3.

4.

5. OHEsc

: Show Chemical Warnings ()

OH

Chemical Symbols

1.

2. Circle Minus

3. OH O

4.

2-4--4--2-

1. 2-

2. Ctrl

+

ChemDraw 16.0

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3.

: Shift

1.

2. ()

3.

4. 3 ()

:

5.

6. OH

1. 4-hydroxy-4-methyl-2-pentanoneEnter

1 mole

ChemDraw 16.0

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2. 2 Mole

Structure Clean Up Reaction Clean

Up Reaction

1.

2. StructureClean Up Reaction

()

9.7: Clean Up Reaction

9.8: Clean Up Reaction

: Clean Up Reaction 1

ChemDraw 16.0

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: Clean Up Reaction Clean

Up Reaction

CDXML

Show Reaction Interpretation

1. View Show Reaction Interpretation

2.

1

1

+

ChemDraw 16.0

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ChemDraw

1.

2.

()

9.9:

1

1.

2. 1

()

9.10:

ChemDraw 16.0

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Delete

1.

2. View Show Reaction Interpretation Show Reaction Interpretation

ChemDraw

-

-

-

3. Structure Analyze Stoichiometry

:

Interpret Chemically

1. Limiting No

Control Set Limiting

ChemDraw 16.0

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2.

Limiting?

1

Sample Mass : g

%Weight 100%

Volume : ml

Molarity :M

Density : g/ml

ChemDraw 16.0

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Reactant Moles 30.00 mol

:

/

Hide Row

ChemDraw 16.0

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Hide Column

Show All

Color

ChemDraw


ChemDraw BioDraw

View Templates

1.

2.

: Alt

1.

2.

ChemDraw 16.0

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http://chembionews.cambridgesoft.com/Articles/Default.aspx?articleID=677http://chembionews.cambridgesoft.com/Articles/Default.aspx?articleID=675

Integral

1. FileOpen TemplatesNew Templates

2.

3.

4.

5. File Save

: ChemDraw Items

6.

1. File Open Templates

2.

3.

4.

1.

2. Edit

File Save

1. File Open Templates

2. Annotate Annotate

ChemDraw 16.0

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3. Content

4. OK

5. Save

1.

2.

3. Edit Clear

4. File Save

1.

ChemDraw

1

2

1

ChemDraw 16.0

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H-Leu-OH

2

71 ""

(b-)

1. b-

2. NH2

3. OH

4. N

5. C

6. StructureDefine Nickname

7.

: 3

8. OK

:

ChemDraw 16.0

9: 153/349

Ac

Check Structure

Ac

Am

Np -

Pr

: Periodic Table

Periodic Table Ac

File List

Nicknames

1. File List Nicknames

2. Delete

Define Nicknames

3

ChemDraw 16.0

9: 154/349

a

b 1

a

b

ChemScript

ChemScript (SDK) PerkinElmer Informatics

ChemScript ChemOffice

ChemDraw Professional File

ChemScripts

1. File Run ChemScript

2. Open Open

3. () File Re-run Previously Selected ChemScript

ChemDraw 16.0

9: 155/349

ChemScript

: ChemScript

ChemScript ChemDraw

ChemDraw PYTHON

.NET

ChemScript

ChemDraw

ChemDraw

ChemDraw CDXML

Scripts Scripts

ChemDraw

File ChemScripts Scripts

File Run ChemScript Scripts

File ChemScripts ChemDraw 1

1. 3

2. FileChemScriptsLayout Molecules in a Circle

ChemDraw 16.0

9: 156/349

Struct=Name (Professional )

ChemDraw 2 (Name>Struct Struct>Name)

2 Struct=Name

Struct>Name Cahn-Ingold-Prelog (CIP)

Name>Struct

IUPAC ()IUBMB (

) CAS

Struct>Name

Struct>Name Struct>Name

Struct=Name

Struct>Name

1.

2. Structure Convert Structure to Name

Struct>Name

SSeTe

SSeTe

SSeTe

SSeTe

(PBA )

ChemDraw 16.0

10: Struct=Name (Professional) 157/349

()

Struct>Name

:

2

von Baeyer

ChemDraw 16.0


10.1: :1,1':2',1''-

Struct>Name 2

10.2: : [ij] [2,1,6-cde]

ChemDraw () () 2 (2

)

10.3: : 9,10-

ChemDraw 16.0


SMILES Struct>Name

10.4: (1:1)

SiGeSnPb

Struct>Name CIP

Struct>Name 0.5 ("

") 1.5 ("")

10.5: 2-()

Struct>Name IUPAC

CAS 1,3- 2

2 ()

IUPAC (PIN) 2H-1,3-Struct>Name 1,3-

Struct>Name CAS

ChemDraw 16.0


ChemDraw

Struct>Name

76 ""

1.

2. Auto-update

/

()

:

Name>Struct

Name>Struct

Name>Struct

ChemFinder.com

: "" "" " alpha

alanine" "beta alanine" Name>Struct

: Name>Struct

1. Structure Convert Name to Structure

Insert Structure

2. (2-)

: (Ctrl + V)

3. Paste name below structure

4. OK

ChemDraw 16.0


1.

2. EditPaste SpecialName as Structure

1.

2. Structure Convert Name to Structure

Struct>Name

(PBA )

SSeTe

SSeTe

SSeTe

SSeTe

SiGeSnPb

Name>Struct

/

:+-+/-+-Dldlendoexosynantirtc

ChemDraw 16.0


ChemDraw

SMILES

1. xyzxyz

2. Structure Add Structure to Dictionary

3. Save

Structure Convert Name to Structure

FDA

ChemDraw 2009 2015 FDA

Structure Convert Name to Structure

ChemDraw

FDA

ChemACX

Synonym

ChemACX

ChemDraw 16.0


Analysis m/z

Exact MassMolecular Weight m/z Analysis

Formula.

Exact Mass.

Mol. Wt..

m/z./

(

)

Elem. Anal..

Analysis

1. Analysis

2. View ViewShow Analysis Window.Analysis

3. () Paste

ChemDraw 16.0

11: 164/349

11.1:

/

1.

2. Analysis /

ChemFinder

PerkinElmer Informatics ChemDraw

PerkinElmer Informatics ChemIndex

ChemSpider

CAS ChemACX ID

ChemFinder

1.

2. View Show ChemFinder HotLink Window

: ChemSpider ChemFinder Hotlink Properties

InchiKey Std InchiKey

ChemDraw Cahn-Ingold-Prelog (CIP)

318 "Cahn-Ingold-Prelog"

ChemDraw 16.0

11: 165/349

ChemDraw

(R), (S)

(r), (s)

cis- myo-

(E), (Z)

1.

2. Object Settings

3. Drawing Atom Indicators Bond Indicators Show Stereochemistry

ChemDraw 16.0

11: 166/349

1.

2. Hide Indicator

1.

2. Style

1. File Preferences

2. Preferences Building/Display Include Parentheses When Showing

Stereochemistry

ChemDraw 16.0

11: 167/349

1.

2. Position Position Indicator

3.

()

()

()

( 1 )

Structure Enhanced Stereochemistry

- 2

4 1

ChemDraw 16.0

11: 168/349

11.2: -

2 &1 (R)

(S) 3

&2 1

-FileOpen Samplesb-Cypermethrin

1. Shift

2. Structure Enhanced Stereochemistry

168 ""

(CDXCDXMLMOL V3000RXN

V3000SKCTGF)

SKC TGF SGroup SGroup

SKC TGF Enhanced Stereochemistry

SKC Enhanced Stereochemistry Preferences

Building/Display Use Enhanced Stereochemistry When Saving to SKC File Format

ChemDraw 16.0

11: 169/349

: // MDL

1 Preferences

Building/Display Show Stereoflags When Opening MDL Format Files

ChemOffice

(: Wiener Balaban ) (: ) (:

CLogP) 3 (: )

100


170 "ChemDraw "

175 "Chem3D "

174 "ChemDraw/Excel "

177 "ChemFinder "

ChemDraw

100

LogP

LogP

Word

ChemDraw 16.0

11: 170/349

http://www.cambridgesoft.com/

B H P

Boiling Point () Heat of Formation () pKa

CHenrys Law Constant (

)T

Critical Pressure () L tPSA

Critical Temperature () LogP

Critical Volume () LogS

CLogP/CMR M

G Melting Point ()

Gibbs Free Energy () MR

Molecular Networks

* / MOSES.pKa

MOSES.logS MOSES.logP Molecular Networks

MOSES MOSES Molecular Networks GmbH ()

www.molecular-networks.com/moses All

rights reserved.Molecular Networks GmbH, Erlangen, Germany (www.molecular-networks.com)

Csp

3Csp

2Caromatic

Csp

Nsp

3Nsp

2Namide

Naromatic

Nsp

Osp

3Osp

2 Psp

3

Ssp

3Ssp

2 Ssulfoxide

Ssulfone

F Cl Br I

Boiling Point ()

ChemDraw 16.0

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http://www.molecular-networks.com/moseshttp://www.molecular-networks.com/

Kbm T

b

Critical Pressure ()

Critical Temperature ()

Critical Volume ()

cm3/mol 1

CLogP/CMR

CLogP n/ (log Pow)

LogP

CMR MR

: CLogP CMR ChemDraw Professional

Gibbs Free Energy ()

U (SI :)

p (SI :)

V (SI : m3)

T (SI :)

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S (SI : )

H (SI :)

: H S

Heat of Formation ()

KJ/mole 1

Henrys Law Constant ()

"p" "c" "kH,pc

"

LogP

2

pH

LogP

1 ()

LogP

LogS

LogS mol/L

: LogS Microsoft Windows ChemDraw

Melting Point ()

ChemDraw 16.0

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"T" "S" "H"

MR

Crippen Viswanadhan

LogP

pKa

pKa Ka

pKa

: pKa Microsoft Windows ChemDraw

tPSA

PSA

ChemDraw/Excel

ChemDraw/Excel

ChemDraw/Excel

ChemDraw/Excel PerkinElmer Informatics Web

B F Melting Point ()Shape Attribute (

)

Balaban Index (Balaban

)

Formal Charge (

)

Molar Refractivity (

)

Shape Coefficient

()

Boiling Point ()Freezing Point (

)

Molecular Formula (

)

Sum of Degrees (

)

C GMolecular Weight (

)

Sum of Valence

Degrees ()

Cluster Count (

)

Gibbs Free Energy (

)N T

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http://www.cambridgesoft.com/http://www.cambridgesoft.com/

Critical Pressure (

)H

Number of Rotatable

Bonds ()

Total Connectivity

()

Critical Temperature (

)

Heat of Formation (

)O

Topological Diameter

()

Critical Volume (

)

Henrys Law Constant

()Ovality ()

Topological Index

()

Connolly Accessible Area

()I P

Total Valence

Connectivity (

)

Connolly Molecular

Surface Area (

)

Ideal Gas Thermal

Capacity (

)

Principal Moments of

Inertia (X, Y, Z) (

(XYZ))

V

Connolly Solvent

Accessible Surface Area

()

LPolar Surface Area (

)

Vapor Pressure (

)

Connolly Solvent-Excluded

Volume (

)

LogP R W

E M Radius ()Water Solubility (

)

Exact Mass () Mass () SWiener Index (Wiener

)

Chem3D

Chem3D

Chem3D

Chem3D


B G Mol Weight ()Spin Density (

)

Balaban Index (Balaban

)

Gibbs Free Energy (

)Molecular Mass ()

Sum of Degrees (

)

Boiling Point () HMolecular Surfaces (

)

Sum of Valence

Degrees ()

C

Harmonic Zero Point

Energy (

)

Molecular Topological

Index ()T

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http://www.cambridgesoft.com/

CP

Heat Capacity ()Molecular Volume (

)

Thermodynamic

Energy (

)

Cv

Heat of Formation (

)

Mulliken Charges

(Mulliken )

Topological

Diameter ()

Cluster Count (

)

Henrys Law Constant

()

Mulliken Populations

(Mulliken Population)

Total Connectivity

()

Connolly Accessible Area

()

Hyper Polarizability

()m/z

Total Energy (

)

Connolly Molecular Area

()

Hyperfine Coupling

Constants (

)

N

Total Valence

Connectivity (

)

Connolly Solvent

Excluded Volume (

)

INum Rotatable Bonds (

)V

Critical Pressure (

)

Ideal Gas Thermal

Capacity (

)

OVapor Pressure (

)

Critical Temperature (

)

Internal Energy (

)Ovality () W

Critical Volume (

)

Ionization Potential

()P

Water Solubility (

)

D KPartition Coefficient

()

Wiener Index

(Wiener )

Dipole ()Kinetic Energy (

)pKa Z

E LPolar Surface Area (

)

Zero-Point Energy

(

)

Electron Density (

)LogP Polarizability ()

Electrostatic Potential

()LogS

Potential Energy (

)

Elemental Analysis (

)

Lowdin Charges (Lowdin

)

Principal Moment (

)

Enthalpy ()Lowdin Populations

(Lowdin )R

Entropy () M Radius ()

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Exact Mass () Mass () RMS Force (RMS )

F Melting Point () S

Formal Charge () Mol Formula ()SCF Energy (SCF

)

Frequencies ()Mol Formula HTML (

HTML)

Shape Attribute (

)

Mol Refractivity (

)

Shape Coefficient (

)

ChemFinder

ChemFinder Professional for ChemOffice

ChemFinder

B H P

Balaban Index (Balaban ) Heat of Formation () Partition Coefficient ()

Boiling Point ()Henrys Law Constant (

)pKa

C I Polar Surface Area ()

Chemical Name ()Ideal Gas Thermal Capacity (

)Principal Moment ()

Cluster Count () L R

Critical Pressure () LogP Radius ()

Critical Temperature () LogS S

Critical Volume () M Shape Attribute ()

Connolly Accessible Area () Mass () Shape Coefficient ()

Connolly Molecular Area () Melting Point () Sum of Degrees ()

Connolly Solvent Excluded Volume (

)Mol Formula () Sum of Valence Degrees ()

E Mol Formula HTML ( HTML) T

Elemental Analysis () Mol Refractivity () Topological Diameter ()

Exact Mass () Mol Weight () Total Connectivity ()

FMolecular Topological Index (

)Total Valence Connectivity ()

Formal Charge () m/z V

G N Vapor Pressure ()

Gibbs Free Energy () Num Rotatable Bonds () W

O Water Solubility ()

Ovality () Wiener Index (Wiener )

ChemDraw 16.0

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1.

2. View View>Show Chemical Properties Window.Chemical Properties

3. Paste.

4. Report.

ChemDraw

Orbital .

Chemical Symbols .

Color

Info X

Object Fixed Lengths Fixed Angles

:

Object Group

96 ""

s- s-

s-

1. s-

2.

-

1. -2.

ChemDraw 16.0

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1.

2.

p- p-

p-

1. p-

2.

('sp3')

1.

2.

d- d-

d- ('dxy')

1. d-

2.

dz2

1. dz2-

2.

(H- H-)

ChemDraw 16.0

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11.3: :A) B) C) D) E)

F) H-G) H) I) J) K) H-L)

M) N) O) P)

H- H-

Z H-

Z H-H H

/

1.

2.

: ALT

ChemDraw

146 "

"

1.

2.

:

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1.

2.

3.

1.

2.

Chemical Symbols

(134 "")

:

X Info

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1.

2. 92 ""

3 ChemDraw 2

: 3 Chem3D

1.

2. Edit Get 3D Model

Chem3D

: 3D

294 ""

: "Copy as CDX" Chem3D ChemDraw

ChemDraw

Chem3D

Chem3D

ChemDraw 16.0

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: Chem3D Hotlink Window ChemOffice Professional

View Show Chem3D Hotlink Window

Chem3D

11.4: A) Chem3D B) C) D) E) F) G) H)

ChemDraw 16.0

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Chem 3D .Chem3D

. &

.

.

. 3 ( Chem3D )

.

.

.

Chem3D

1. Chem3D

2. Chem3D

ChemDraw

TLC

TLC ()

Rf

TLC

1. TLC

2.

TLC

Transparent

1. (

ChemDraw 16.0

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)

2. *blank

3.

4. ()

Rf

Ctrl +

Rf

1.

2. TLC

3. Rf

TLC Spots

Show Rf

1.

2.

:

3.

TLC Spots

Shift

Shift

3

()

()

(

)

ChemDraw 16.0

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Rf

Show Rf

2 Rf

Position

Position Indicators

Rf

Rf

Rf

Shift

4

3

TLC (

) Set Custom Spot

TLC

TLC

1

ChemDraw 16.0

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Show scale.

kDa Log ()

("Units" )Log (

)

"1"

Show Lane

Labels.

Set Range...

"kDa" 10 1,000,000 (

)1 6 (Log)0 1 ()

Add Bands...

Alt

"+"

Add Lane

Duplicate Lane Ctrl

Delete Lane

ChemDraw 16.0

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Show size.

Alt

Set Size.

()

Style

4

ChemDraw 16.0

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Set Custom Band

Duplicate Band Ctrl

Remove Custom

Band

Delete Band

Delete

:

ChemNMR (Professional )

ChemNMR -13

ChemDraw Chem3D NMR Chem3D NMR

IR

NMR Chem3D

Chem3D

ChemNMR

Preferences ChemNMR ChemNMR

ChemDraw 16.0

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ChemNMR

ChemNMR

ChemDraw Preferences

"rough"

NMR ChemNMR 300 MHz

Preferences Alt Predict

1H-NMR Shifts MHz

ChemDraw

NMR

191 "NMR "(ChemDraw NMR )

192 ""()

192 ""()

193 ""()

193 ""()

ChemDraw 16.0

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196 "ChemNMR "()

196 "NMR "()

NMR

ChemNMR

ChemNMR

ChemNMR

ChemNMR

ChemNMR ()

(/) (/)

1H 13C NMR

1.

2. Structure Predict 1H-NMR Shifts Predict 13C-NMR Shifts

ChemNMR

NMR

ChemDraw NMR NMR 300 Mhz


2. ChemNMR

ChemDraw 16.0

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3. Frequency

4. OK

5. Structure Predict 1H-NMR Shifts . NMR

ChemDraw Professional

1.

2. ()

3.

4. () Shift

5. Structure Make Spectrum-Structure Assignment

ChemDraw 16.0

11: 192/349

1.

2.

1.

2.

3. Structure Clear Spectrum-Structure

ChemNMR

SDfile ChemDraw

ChemNMR

ACD Labs Mnova Lite

Mnova Lite Mnova NMR

SD ChemNMR

(

)

NMR SDF

> ,,

> 2,9.61,0.0> 3,8.92,0.0

SDF

NMR

ChemNMR SDF ChemNMR

1. ChemDraw

2. ChemDraw ChemNMR

3. DOS

Windows 8

cmdOK

Windows 7 cmdEnter

4. DOS 2 ChemNMR

ChemDraw 16.0

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5.

MakeChemNMRUserDB.exe

SDF

ChemNMR

6. ChemDraw

NMR ChemDraw

1. ChemDraw

2. ChemNMR

3. Ushiftdb5H1.txt Usimilvecx.h1

4. ChemDraw

2 NMR SDF

()

ACD/Labs07190711112D

14 14 0 0 0 0 0 0 0 0 15 V2000

5.7578 -1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

5.7578 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

4.6062 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

4.6062 -3.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0

3.4547 -1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

3.4547 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

6.9094 -1.3275 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0

8.0609 -1.9992 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0

6.9094 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

2.3031 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

2.3031 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1516 -1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1516 -3.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

0.0000 -1.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

1 3 2 0 0 0 0

ChemDraw 16.0

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1 7 1 0 0 0 0

2 4 2 0 0 0 0

3 5 1 0 0 0 0

4 6 1 0 0 0 0

5 6 2 0 0 0 0

5 10 1 0 0 0 0

7 8 1 0 0 0 0

7 9 2 0 0 0 0

10 11 1 0 0 0 0

10 12 1 0 0 0 0

12 13 2 0 0 0 0

12 14 1 0 0 0 0

M ZZC 1 5

M ZZC 2 6

M ZZC 3 4

M ZZC 4 1

M ZZC 5 3

M ZZC 6 2

M CHG 2 7 1 8 -1

M ZZC 7 9

M ZZC 8 13

M ZZC 9 10

M ZZC 10 7

M ZZC 11 8

M ZZC 12 11

M ZZC 13 12

M END

>

1

> d6-DMSO> 2,9.61,0.0> 3,8.92,0.0> 6,9.01,0.0>

10,3.11,0.0> 11,1.16,0.0> 5$$$$ TH> d6-DMSO>

2,9.6,0.0> 3,8.91,0.0> 6,9.11,0.0> 10,2.75,0.0>

11,1.17,0.0> 12,2.41,0.0> 6$$$$

ACD/Labs07190711112D 15 15 0 0 0 0 0 0 0 0 16 V2000 7.1683 -1.9521 0.0000 C 0 0 0

0 0 0 0 0 0 0 0 0 7.1683 -3.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -1.2962

0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -3.8887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0

4.9194 -1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -3.2484 0.0000 C 0 0 0 0 0

ChemDraw 16.0

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0 0 0 0 0 0 0 8.2927 -1.2962 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.4171 -1.9521

0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2927 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

3.7950 -1.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 -0.0000 0.0000 C 0 0 0 0 0

0 0 0 0 0 0 0 2.2489 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 -1.5149

0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

1.1401 -0.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1

0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8

1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0

0 0 0 13 15 1 0 0 0 0M ZZC 1 5M ZZC 2 6M ZZC 3 4M ZZC 4 1M ZZC 5 3M ZZC 6 2M CHG 2

7 1 8 -1M ZZC 7 9M ZZC 8 14M ZZC 9 10M ZZC 10 7M ZZC 11 8M ZZC 12 11M ZZC 13 12M

ZZC 14 13M END> 2

> d6-DMSO> 2,9.6,0.0> 3,8.91,0.0> 6,9.11,0.0>

10,2.75,0.0> 11,1.17,0.0> 12,2.41,0.0> 6$$$$

ChemNMR

HDHeLiBeBCNOFNeNaMgAlSiPSClArKCaScTiVCrMn

FeCoNiCuZnGaGeAsSeBrKrRbSrYZrNbMoTcRuRhPdAgCdIn

SnSbTeIXeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTa

WReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaUNepPuAmCmBk

CfEsFmMdNoLr

1H NMR 0.2 -0.3 ppm CHx- 90%

13C NMR -0.29 ppm 2.8 ppm 95%

NMR

ChemDraw NMR

Frst, A.; Pretsch, E.Anal.Chim.Acta 1990,229, 17.

Pretsch, E.; Frst, A.; Badertscher M.; Brgin, R.; Munk, M. E. J.

Chem.Inf.Comp.Sci.1992,32, 291-295.

Brgin Schaller, R.; Pretsch, E.Anal.Chim.Acta1994, 290, 295.

Brgin Schaller, R.; Arnold, C.; Pretsch, E.Anal.Chim.Acta 1995, 312, 95-105.

Brgin Schaller, R.; Munk, M. E.; Pretsch, E. J.Chem.Inf.Comput.Sci.1996, 36, 239-243.

ChemDraw 16.0

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ChemDraw/Excel CombiChem

ChemDraw/Excel Microsoft Excel for Windows ChemDraw ChemFinder

Excel

SDfile ChemFinder

Excel ChemOffice

ChemDraw/Excel

ChemDraw ChemDraw/Excel ChemDraw/Excel

Excel 2016Excel 2010Excel 2013

ChemDraw/Excel

1. FileOptionsAdd-ins

2. ChemDraw for Excel Go

3. Add-Ins ChemDraw for Excel ChemDrawExcel 16

4. OK

ChemDraw/Excel

HKEY_LOCAL_

MACHINE\SOFTWARE\Microsoft\Office\Excel\Addins\ChemDrawExcelAddIn16.ExcelAddIn HKEY_LOCAL_

MACHINE\SOFTWARE\Wow6432Node\Microsoft\Office\Excel\Addins\ChemDrawExcelAddIn16.ExcelAddIn (32

Microsoft Office 64 ) "LoadBehavior"

"LoadBehavior" 3 0 Excel

ChemDraw/Excel ChemOffice ChemOffice16 New

ChemOffice Worksheet

ChemDraw/Excel

Excel ChemDraw/Excel ChemOffice16

Convert Worksheet Excel "ChemDraw for Excel"

ChemDraw/Excel

ChemOffice16

Upgrade Workbook

ChemDraw 16.0

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ChemDraw/Excel

MDL SDFiles:

Name Molecule

ChemFinder (CFWCFX):

: CFW Excel "allow CAL/OLE

Automation access" ChemFinder

: ChemFinder XML Excel

1

1. Excel

2. ChemOffice16Import/ExportImport Table Import Table

3. Open

: progress

Cancel Cancel

: ChemOffice

ChemFinder Import ChemFinder List

Excel

1. ChemOffice16Import/ExportImport ChemFinder List

2. ChemFinder Yes

3. Yes Excel

Excel

ChemDraw 16.0


ChemDraw/Excel MDL SDFile Excel 1

Structure1

1. Structure

: Structure

2. ChemOffice16Import/ExportExport Table

3. Save Table To Save

ChemFinder ( .CFX ) ChemDraw/

ChemFinder MS Excel ChemFinder

() MS Excel

ChemDraw 16.0


: MS Excel ChemFinder

1.

2. ChemOffice16Sync Table with ChemFinder DB

3. ChemFinder Open

4. OK

5. Ctrl

New

6. OK

ChemDraw

ChemDraw/Excel Name Molecule

1. ChemOffice

2. ChemDraw/Excel

3. Yes ChemDraw

4. FileClose Ctrl + W ChemDraw/Excel

: () ChemDraw

1. Excel

2. ChemOffice16MoleculeLoad Choose Molecule to Load

3. Open

ChemDraw (*.cdx) MDL Rxn (*.rxn)

ChemDraw XML (*.cdxml) MDL Graphic (*.tgf)

ChemDraw 3.5 (*.chm) Connection Table (*.ct)

Chem3D XML (*.c3xml) MSI Molfile (*.msm)

MDL Molfile (*.mol) SMD 4.2 (*.smd)

MDL Sketch (*.skc)

ChemDraw 16.0


SMILES

SMILES

1. SMILES

2.

3. ChemOffice16ConvertSMILES to Molecule

SMILES SMILES

SMILES

Inchi

Inchi

1. Inchi

2.

3. ChemOffice16ConvertInchi to Molecule Inchi

1.

2.

: Excel

3. ChemOffice16ConvertName To Molecule Name=Struct

1.

2. ChemOffice16MoleculeSave Save To File

3. Save

ChemDraw (*.cdx) Connection Table (*.ct)

ChemDraw XML (*.cdxml) MSI Molfile (*.msm)

ChemDraw 3.5 (*.chm) SMD 4.2 (*.smd)

Chem3D XML (*.c3xml) Metafile (*.wmf)

MDL Molfile (*.mol) GIF (*.gif)

ChemDraw 16.0


MDL Sketch (*.skc) TIFF (*.tif)

MDL Rxn (*.rxn) PNG (*.png)

MDL Graphic (*.tgf) Bitmap (*.bmp)

PostScript (*.eps)

ChemDraw/Excel 3

R-

1. Excel ChemOffice16 New ChemOffice Worksheet

2. ChemOffice16 Import/Export Import Table Import ChemFinder list

1. Structure

2. ChemOffice16SearchNormal ChemDraw for Excel

3. Search

4.

5. Normal

6. Search Type Full Structure Sub Structure

7. Filter Type

8.

9. Search Match

TRUE

ChemFinder

ChemDraw 16.0


1. Structure

2. ChemOffice16SearchSimilarity ChemDraw for Excel

3. Search

4.

5. Similarity

6. Search Type Full Structure Sub Structure

7. Sort Results

8. Similarity Percent

9. Search Similarity

TRUE

R-

R-

( p-

o-)

1

o-m-p- 4

R-

3

o-m- p-

R-

R-o-m-

p-

Rn

R- R1R2 R3

ChemDraw 16.0


ChemDraw/Excel

Excel Excel

1.

2. ChemOffice16MoleculeName

ChemOffice16MoleculeName All Selected Name Molecule

: Clear Use Default (

)

3. OK

ChemDraw/Excel

Copy As InChI InChIkey SMILES

1.

2. ChemOffice16MoleculeCut Paste

1.

2. ChemOffice16MoleculeCopy

ChemDraw 16.0


InChIInChIkey SMILES

1.

2. ChemOffice16MoleculeCopy As

InChI

InChIKey

SMILES

1.

2. ChemOffice16MoleculePaste

/

/

1.

2. ChemOffice16 Structure Show Hide

ChemOffice16StructureAlign

1.

2. ChemOffice16StructureResize

3.

4.

1 "Move and Resize with

cells"

ChemDraw/Excel

ChemDraw/Excel ChemDraw/Excel

ChemDraw/Excel

ChemDraw 16.0


1.

2. ChemOffice16 ChemDraw Functions (Excel 2010 OptionsChemDraw Functions)

ChemDraw for Excel

3. Functions Functions Argument

4.

5. OK

#N/A

ChemDraw/Excel

Cahn-Ingold-Prelog (CIP)

CFW_CHEMICAL_NAME()

:=CFW_CHEMICAL_NAME(A2)

:1-(2,3-dihydro-1H-inden-2-yl)propan-2-one

: PerkinElmer Informatics

CHEM_COMPOSITION()

CHEM_COMPOSITION(, )

:=CHEM_COMPOSITION(A2)

:C,82.72;H,8.10;O,9.18

:=CHEM_COMPOSITION(A2, "C")

:0.827188133

CHEM_FORMULA()

CHEMPROPSTD_MOL_FORMULA()

ChemDraw 16.0


:=CHEM_FORMULA(A2)

:C12H14O

:=CHEMPROPSTD_MOL_FORMULA(A2)

:C12H14O

CHEM_MOLWEIGHT()

CHEMPROPSTD_MOL_WEIGHT()

CHEMPROPSTD_MASS()

:=CHEM_MOLWEIGHT(A2)

:174.23896

:=CHEMPROPSTD_MOL_WEIGHT(A2)

:174.238960

:=CHEMPROPSTD_MASS(A2)

:174.238960

g/mole

CHEMPROPSTD_EXACT_MASS()

:=CHEMPROPSTD_EXACT_MASS(A2)

:174.104465

CHEM_NUM_ATOMS()

ChemDraw 16.0


CHEM_NUM_ATOMS(, )

:=CHEM_NUM_ATOMS(A2)

:27

:=CHEM_NUM_ATOMS(A2, "C")

:12

CHEM_NUM_HBACCEPTORS()

:=CHEM_NUM_HBACCEPTORS(A2)

:1

CHEM_NUM_HBDONORS()

:=CHEM_NUM_HBDONORS(A2)

:0

SMILES SMILES

CHEM_SMILES()

:=CHEM_SMILES(A2)

:O=C(C)CC(C1)Cc2c1cccc2

CHEMPROPSTD_FORMAL_CHARGE()

:=CHEMPROPSTD_FORMAL_CHARGE(A2)

:-1

ChemDraw 16.0


ChemOffice/Excel TRUE FALSE

ISSTRUCTURE()

:=ISSTRUCTURE(A2)

:False

TRUE

ISREACTION()

:=ISREACTION(A2)

:True

1

CHEMPROPPRO_BOILING_POINT()

:=CHEMPROPPRO_BOILING_POINT(A2)

:540.059

/1 /

CHEMPROPPRO_MELTING_POINT()

:=CHEMPROPPRO_MELTING_POINT(A2)

:331.31

ChemDraw 16.0


25

Pa

CHEMPROPPRO_VAPOR_PRESSURE()

:=CHEMPROPPRO_VAPOR_PRESSURE(A2)

:47.57999897

bar

CHEMPROPPRO_CRITICAL_PRESSURE()

:=CHEMPROPPRO_CRITICAL_PRESSURE(A2)

:49.804

CHEMPROPPRO_CRITICAL_TEMPERATURE()

:=CHEMPROPPRO_CRITICAL_TEMPERATURE(A2)

:615.351

cm3/mole

CHEMPROPPRO_CRITICAL_VOLUME()

ChemDraw 16.0


:=CHEMPROPPRO_CRITICAL_VOLUME(A2)

:562.5

298.15 K 1

kJ/mole

CHEMPROPPRO_GIBBS_FREE_ENERGY()

:=CHEMPROPPRO_GIBBS_FREE_ENERGY(A2)

:84.77

298.15 K1

kcals/mole

CHEMPROPPRO_HEAT_OF_FORMATION()

:=CHEMPROPPRO_HEAT_OF_FORMATION(A2)

:-105.73

298.15 K (1 )

J/[mole K]

CHEMPROPPRO_IDEAL_GAS_THERMAL_CAPACITY()

:=CHEMPROPPRO_IDEAL_GAS_THERMAL_CAPACITY(A2)

:201.036

LogPn-/

ChemDraw 16.0


CHEMPROPPRO_LOGP()

CLOGP_DRIVER_PARTITION_COEFFICIENT()

:=CHEMPROPPRO_LOGP(A2)

:2.233

:=CLOGP_DRIVER_PARTITION_COEFFICIENT(A2)

:2.243

cm3/mole

CHEMPROPPRO_MOL_REFRACTIVITY()

CLOGP_DRIVER_MOL_REFRACTIVITY()

:=CHEMPROPPRO_MOL_REFRACTIVITY(A2)

:53.305

:=CLOGP_DRIVER_MOL_REFRACTIVITY(A2)

:5.3297

25

mg/L

CHEMPROPPRO_WATER_SOLUBILITY()

:=CHEMPROPPRO_WATER_SOLUBILITY(A2)

:0

()

2

ChemDraw 16.0


CHEMPROPSTD_CONNOLLY_ACCESSIBLE_AREA()

:=CHEMPROPSTD_CONNOLLY_ACCESSIBLE_AREA(A2)

:428.557

: 1.4

()

2

CHEMPROPSTD_CONNOLLY_MOLECULAR_AREA()

:=CHEMPROPSTD_CONNOLLY_MOLECULAR_AREA(A2)

:212.294

: 1.4

: Michael Connolly

(M.L.Connolly.The Molecular Surface Package.J. Mol.Graphics 1993, 11)

3

CHEMPROPSTD_CONNOLLY_SOLVENT_EXCLUDED_VOLUME()

:=CHEMPROPSTD_CONNOLLY_SOLVENT_EXCLUDED_VOLUME(A2)

:170.277

: Michael Connolly

(M.L.Connolly.The Molecular Surface Package.J. Mol.Graphics 1993, 11)

Connolly Molecular Surface Area Solvent-Excluded Volume

ChemDraw 16.0


CHEMPROPSTD_OVALITY()

:=CHEMPROPSTD_OVALITY(A2)

:1.428947

(XYZ)

g/mole 2

CHEMPROPSTD_PRINCIPAL_MOMENT()

:=CHEMPROPSTD_PRINCIPAL_MOMENT(A2)

:249.546 1409.279 1658.824

BalabanMOLECULAR_TOPOLOGY_BALABAN_INDEX()

:=MOLECULAR_TOPOLOGY_BALABAN_INDEX(A2)

:29909

MOLECULAR_TOPOLOGY_CLUSTER_COUNT()

:=MOLECULAR_TOPOLOGY_CLUSTER_COUNT(A2)

:13

MOLECULAR_TOPOLOGY_MOLECULAR_TOPOLOGICAL_INDEX()

:=MOLECULAR_TOPOLOGY_MOLECULAR_TOPOLOGICAL_INDEX(A2)

:1998

ChemDraw 16.0


MOLECULAR_TOPOLOGY_NUM_ROTATABLE_BONDS()

:=MOLECULAR_TOPOLOGY_NUM_ROTATABLE_BONDS(A2)

:2

MOLECULAR_TOPOLOGY_POLAR_SURFACE_AREA()

:=MOLECULAR_TOPOLOGY_POLAR_SURFACE_AREA(A2)

:17.07

MOLECULAR_TOPOLOGY_RADIUS()

:=MOLECULAR_TOPOLOGY_RADIUS(A2)

:4

MOLECULAR_TOPOLOGY_SHAPE_ATTRIBUTE()

:=MOLECULAR_TOPOLOGY_SHAPE_ATTRIBUTE(A2)

:11.076923

MOLECULAR_TOPOLOGY_SHAPE_COEFFICIENT()

:=MOLECULAR_TOPOLOGY_SHAPE_COEFFICIENT(A2)

:0

ChemDraw 16.0


MOLECULAR_TOPOLOGY_SUM_OF_DEGREES()

:=MOLECULAR_TOPOLOGY_SUM_OF_DEGREES(A2)

:28

MOLECULAR_TOPOLOGY_SUM_OF_VALENCE_DEGREES()

:=MOLECULAR_TOPOLOGY_SUM_OF_VALENCE_DEGREES(A2)

:40

MOLECULAR_TOPOLOGY_TOPOLOGICAL_DIAMETER()

:=MOLECULAR_TOPOLOGY_TOPOLOGICAL_DIAMETER(A2)

:7

MOLECULAR_TOPOLOGY_TOTAL_CONNECTIVITY()

:=MOLECULAR_TOPOLOGY_TOTAL_CONNECTIVITY(A2)

:0.009821

MOLECULAR_TOPOLOGY_TOTAL_VALENCE_CONNECTIVITY()

:=MOLECULAR_TOPOLOGY_TOTAL_VALENCE_CONNECTIVITY(A2)

:0.001157

ChemDraw 16.0


WienerMOLECULAR_TOPOLOGY_WIENER_INDEX()

:=MOLECULAR_TOPOLOGY_WIENER_INDEX(A2)

:249

MOLECULAR_NETWORKS_LOGP

2

LogP

MOLECULAR_NETWORKS_LOGP()

:=MOLECULAR_NETWORKS_LOGP(A4)

:3.019

MOLECULAR_NETWORKS_LOGS

MOLECULAR_NETWORKS_LogS mol/l

MOLECULAR_NETWORKS_LOGS()

:=MOLECULAR_NETWORKS_LOGP(A4)

: -2.029

MOLECULAR_NETWORKS_PKa

MOLECULAR_NETWORKS_PKa Ka

MOLECULAR_NETWORKS_PKa()

:=MOLECULAR_NETWORKS_PKa(A4)

:14.834000

ChemDraw/Excel

1. Lipinski Rule of Five

ChemDraw 16.0


2. Ghose Modifications

3. Congreve Rule-of-Three

Lipinski Rule of FiveLipinski 5

5

10

500

LogP 5

4 2

Lipinski

1.

CHEM.NUM.HBDONORS()

CHEM.NUM.HBACCEPTORS()

CHEM.MOLWEIGHT()

CHEMPROPPRO.LOGP()

2. Lipinski CHEM.MOLWEIGHT()

500 Lipinski 3

3. 2 Lipinski

Ghose modificationsGhose Modifications

20 70

40 130

160 480

LogP -0.4 +5.6

4 2

Ghose Modifications

1.

CHEM.NUM.ATOMS()

CHEMPROPPRO.MOL.REFRACTIVITY()

CHEM.MOLWEIGHT()

CHEMPROPPRO.LOGP()

ChemDraw 16.0


2. Ghose Modifications

CHEMPROPPRO.LOGP() -0.4 +5.6 Ghose

Modifications 4

3. 2 Ghose Modifications

Congreve Rule-of-ThreeCongreve Rule-of-Three

3

3

300

LogP 3

4 2

Congreve Rule-of-Three

1.

CHEM.NUM.HBDONORS()

CHEM.NUM.HBACCEPTORS()

CHEM.MOLWEIGHT()

CHEMPROPPRO.LOGP()

2. Congreve Rule-of-Three

CHEMPROPPRO.LOGP() 3 Congreve Rule-of-Three

4

3. 2 Congreve Rule-of-Three

ChemOffice

(: Wiener Balaban ) (:

) (: CLogP) 3 (: )

100

PerkinElmer

Informatics Web

220 "ChemDraw/Excel "

170 "ChemDraw "

175 "Chem3D "

ChemDraw 16.0


http://www.cambridgesoft.com/http://www.cambridgesoft.com/

ChemDraw/Excel

ChemDraw/Excel

1.

2. StructureProperties

Properties

B F MOLECULAR_NETWORKS_LOGP S

Balaban Formal Charge () MOLECULAR_NETWORKS_LOGS Shape attribute ()

Boiling point () Freezing Point () MOLECULAR_NETWORKS_PKaShape coefficient (

)

C G Molecular Formula () Sum of degrees ()

Cluster count ()Gibbs Free Energy (

)Molecular Weight ()

Sum of valence degrees (

)

Connolly Accessible Area (

)H N T

Heat of Formation ()Num Rotatable Bonds (

)

Topological Diameter (

)

Henrys Law Constant (

)O

Total Connectivity (

)

Connolly Solvent Excluded Volume

()I Ovality ()

Total Valence Connectivity

()

Critical Pressure ()Ideal Gas Thermal Capacity (

)P V

Critical Temperature () M Polar Surface Area () Vapor Pressure ()

Critical Volume () Mass ()Principal Moment Of Inertia (

)W

E Melting Point () R Water Solubility ()

Exact Mass ()Molar Refractivity (

)Radius () Wiener Index (Wiener )

Molecular Networks

* / MOSES.pKaMOSES.logS

MOSES.logP Molecular Networks MOSES

ChemDraw 16.0


MOSES Molecular Networks GmbH ()

www.molecular-networks.com/moses All rights

reserved.Molecular Networks GmbH, Erlangen, Germany (www.molecular-networks.com)

Balaban

q

= (q-n+1)

n

Si i ()

Boiling point ()

Kbm T

b

Cluster count ()

Connolly Accessible Area ()

()

() 2

() 2

Connolly Solvent Excluded Volume ()

ChemDraw 16.0


http://www.molecular-networks.com/moseshttp://www.molecular-networks.com/

Critical Pressure ()

Critical Temperature ()

Critical Volume ()

cm3/mol 1

Exact Mass ()

2 -1 (1H) 1 -16 (16O)

1.0078 + 1.0078 + 15.9994 = 18.0106 2 -2 ( 2H) 1 -

16 (16O) 2.014 + 2.014 + 15.9994 = 20.027

Formal Charge ()

FC = V - N - B/2

"V" () "N"

"B"

Freezing Point ()

1

Gibbs Free Energy ()

KJ/mole

U (SI :)

ChemDraw 16.0


p (SI :)

V (SI : m3)

T (SI :)

S (SI : )

H (SI :)

: H S

Heat of Formation ()

KJ/mole 1

Henrys Law Constant ()

"p" "c" "kH,pc

"

Ideal Gas Thermal Capacity ()

cV

U

T

V

n

R (SI 8.314 JK1mol-1)

N

kB

(SI 1.3811023JK1)

ChemDraw 16.0


"H" :H = U + pV

MOLECULAR_NETWORKS_LOGP

2

pH

LogP

1 ()

MOLECULAR_NETWORKS_LOGS

MOLECULAR_NETWORKS_LogS mol/l

MOLECULAR_NETWORKS_PKa

MOLECULAR_NETWORKS_PKa Ka

Mass ()

u (12C 1 1/12 ) 1

Melting Point ()

"T" "S" "H"

Molar Refractivity ()

1

"A"

ChemDraw 16.0


"NA"

Molecular Formula ()

Molecular Weight ()

Num Rotatable Bonds ()

(

C-N O=C--N ) 1

2 ( 3 )

Ovality ()

() ()

"A" "V" "O"

1.0 HC24

H ( 12) 1.7

Polar Surface Area ()

(PSA)

Principal Moment Of Inertia ()

ChemDraw 16.0


I

3

Radius ()

()

(D) : = 0

= 1 = 2n- = 3

(R) : = 0

= 1 = 1n- = 2

Shape attribute ()

(kappa)

1 1 2 2

3 (1 3)

Shape coefficient ()

I

(D) (R)

D : = 0 = 1 = 2n- = 3

R : = 0 = 1 = 1n- = 2

Sum of degrees ()

Sum of valence degrees ()

Topological Diameter ()

Total Connectivity ()

ChemDraw 16.0


Total Valence Connectivity ()

Vapor Pressure ()

"p" "i" ""

Water Solubility ()

mg/L

Wiener Index (Wiener )

Dij

General Preferences ChemDraw for Excel

ChemDraw for Excel

1. ChemOfficeOptionsPreferenceGeneral Preferences

ChemDraw 16.0


2. General PreferencesMolecules &Structures Import/ExportMisc3

Molecules &Structures:

l Double Click To Add Molecule:ChemDrawl Ask Before Adding Molecule:l Use Filename in Load Molecule:l Align Structure:

Import/Export:

l Import Table:l Automatically generate structures while importing a table:Import Table

Show Picturel Ask If Record Import Count Exceeds:

l SDF Export Version:ChemDraw for Excel (SDF)SDF V2000 V3000 V2000V2000 1000V3000 V2000V2000V3000

Misc:

l Ask Bef

ChemDraw 16.0...

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