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2 ChemBioNews.Com FAX Web FAX info@cambridgesoft.com FAX CambridgePark Drive Cambridge, MA USA

3 BUSINESS REPLY MAIL FIRST-CLASS PERMIT NO CAMBRIDGE, MA POSTAGE WILL BE PAID BY ADDRESSEE Product Registration CambridgeSoft Corporation 100 CambridgePark Drive Cambridge, MA USA NO POSTAGE NECESSARY IF MAILED IN THE UNITED STATES

4 Chem & Bio Draw 12.0 Windows/Macintosh Chem & Bio Draw Chem & Bio Office Chem & Bio 3D () BioAssay and BioViz ( ) Inventory () E-Notebook () Chem & Bio Finder () ChemInfo (/) Chem & Bio Draw

5 ChemBioOffice ChemOffice BioOffice ChemBioDraw ChemDraw BioDraw ChemBio3D Chem3D ChemFinder BioViz Inventory E-Notebook BioAssay ChemINDEX ChemFinder ChemInfo ChemOffice ChemDraw Chem3D ChemFinder ChemInfo ( ) CambridgeSoft Corporation ( CS ) MOPAC 2002 ( ) Fujitsu Limited CS CS CS ChemBioOffice ChemOffice BioOffice ChemBioDraw ChemDraw BioDraw ChemBio3D Chem3D CS MOPAC ChemFinder BioViz Inventory E-Notebook BioAssay ChemInfo CS ChemBioOffice ChemOffice BioOffice ChemBioDraw ChemDraw BioDraw ChemBio3D Chem3D CS MOPAC ChemFinder BioViz Inventory E-Notebook BioAssay ChemOffice ChemDraw Chem3D CS MOPAC ChemFinder Inventory E-Notebook BioAssay ChemInfo CS ChemBioOffice ChemOffice BioOffice ChemBioDraw ChemDraw BioDraw ChemBio3D Chem3D ChemINDEX ChemFinder ChemInfo ChemACX CambridgeSoft Corporation (Cambridge Scientific Computing, Inc.) The Merck Index Merck & Co., Inc. ( 2006) MOPAC 2002 Fujitsu Limited Microsoft Windows Windows 2000 Windows XP Microsoft Word Microsoft Excel Microsoft PowerPoint Microsoft Access SQL Server 2005 Microsoft Apple Events Macintosh Laserwriter Imagewriter QuickDraw AppleScript Apple Computer Geneva Monaco TrueType Apple Computer InChI International Union of Pure and Applied Chemistry THE MERCK INDEX Merck & Company Incorporated (Whitehouse Station, New Jersey, USA) Oracle Oracle Corporation CambridgeSoft (ChemACX ChemIndex The Merck Index ) CD (

6 ) CS CS CS ( ) The Merck Index CD ( ) Merck & Co., Inc., ( Merck ) CambridgeSoft Corporation ( CS ) ChemReact68 ChemSynth ChemReact500 ChemSelect Reaction InfoChem GmbH ( InfoChem GmbH 1997) AspTear Softwing InChI International Union of Pure and Applied Chemistry ChemDraw InChI IUPAC ( IUPAC 2005) GAMESS Ames Laboratory Copyright CambridgeSoft Corporation (Cambridge Scientific Computing, Inc.) All Rights Reserved. Printed in the United States of America. : IT IT CS CS : CS ( ) ( ) CambridgeSoft Corporation ( CS ) CambridgeSoft Corporation ( ) CS 30 CambridgeSoft 1. CS CS ( ) 1 1 ( ) ( ) (a) (b) (c) CS

7 (d) (e) (f) (g) (h) CS CS 1 CS 2. CS CS 3. CS 4. ( Java ) ( ) CS ChemOffice Enterprise Workgroup Plugin ChemOffice Enterprise Workgroup ( ) CS 5. (a) E-Notebook Inventory BioAssay SQL Server Express SQL Server SQL Server (b) E-Notebook Inventory BioAssay SQL Server SQL Server Express (c)

8 CS Merck CS CS Merck 6. 1 ChemBioOffice Enterprise ChemBioOffice Enterprise ChemBioDraw ActiveX ChemBio3D ActiveX ActiveX ChemBioOffice Enterprise ActiveX CS 9. CS 10. / CS CS CS CS CS CS CS 30 CS ( ) CS CS CS CS (1) (2) CS

9 / ( ) ( ) CS Merck / CS Merck / ( ) CS Merck / CS Merck / CS / Merck CS : CS MAGNUSON-MOSS CS : CS ( ) ( ) CambridgeSoft Corporation CambridgeSoft ( ) 1. CambridgeSoft (ChemACX ChemIndex The Merck Index ) CD ( ) CambridgeSoft Corporation (CS ) CS CS ( ) The Merck Index CD (

10 ) Merck & Co., Inc., ( Merck ) CambridgeSoft Corporation ( CS ) 2. CS / Merck CS Merck 3. CD/DVD CS CS ( ) 1 1 ( ) ( ) (a) (b) (c) CS (d) (e) (f) CS 4. CD/DVD CS 5. / CS CS THE MERCK INDEX Merck & Company Incorporated (Whitehouse Station, New Jersey, USA) CambridgeSoft ChemACX CambridgeSoft Corporation (Cambridge, Massachusetts, USA) (CTM)

11 7. CS 8. / ( ) ( ) CS Merck / CS Merck / ( ) CS Merck / CS Merck / CS / Merck CS

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13 Q

14 It's Just Not Worth the Risk Don t Copy that Floppy

15 Chem & Bio Draw Chem & Bio Office Chem & Bio Office

16 ChemBioNews.Com FAX Web FAX info@cambridgesoft.com FAX CambridgePark Drive Cambridge, MA USA

17 BUSINESS REPLY MAIL FIRST-CLASS PERMIT NO CAMBRIDGE, MA POSTAGE WILL BE PAID BY ADDRESSEE Product Registration CambridgeSoft Corporation 100 CambridgePark Drive Cambridge, MA USA NO POSTAGE NECESSARY IF MAILED IN THE UNITED STATES

18 Chem & Bio Draw 12.0 Windows/Macintosh Chem & Bio Draw Chem & Bio Office Chem & Bio 3D () BioAssay and BioViz ( ) Inventory () E-Notebook () Chem & Bio Finder () ChemInfo (/) Chem & Bio Draw

19 ChemBioOffice ChemOffice BioOffice ChemBioDraw ChemDraw BioDraw ChemBio3D Chem3D ChemFinder BioViz Inventory E-Notebook BioAssay ChemINDEX ChemFinder ChemInfo ChemOffice ChemDraw Chem3D ChemFinder ChemInfo ( ) CambridgeSoft Corporation ( CS ) MOPAC 2002 ( ) Fujitsu Limited CS CS CS ChemBioOffice ChemOffice BioOffice ChemBioDraw ChemDraw BioDraw ChemBio3D Chem3D CS MOPAC ChemFinder BioViz Inventory E-Notebook BioAssay ChemInfo CS ChemBioOffice ChemOffice BioOffice ChemBioDraw ChemDraw BioDraw ChemBio3D Chem3D CS MOPAC ChemFinder BioViz Inventory E-Notebook BioAssay ChemOffice ChemDraw Chem3D CS MOPAC ChemFinder Inventory E-Notebook BioAssay ChemInfo CS ChemBioOffice ChemOffice BioOffice ChemBioDraw ChemDraw BioDraw ChemBio3D Chem3D ChemINDEX ChemFinder ChemInfo ChemACX CambridgeSoft Corporation (Cambridge Scientific Computing, Inc.) The Merck Index Merck & Co., Inc. ( 2006) MOPAC 2002 Fujitsu Limited Microsoft Windows Windows 2000 Windows XP Microsoft Word Microsoft Excel Microsoft PowerPoint Microsoft Access SQL Server 2005 Microsoft Apple Events Macintosh Laserwriter Imagewriter QuickDraw AppleScript Apple Computer Geneva Monaco TrueType Apple Computer InChI International Union of Pure and Applied Chemistry THE MERCK INDEX Merck & Company Incorporated (Whitehouse Station, New Jersey, USA) Oracle Oracle Corporation CambridgeSoft (ChemACX ChemIndex The Merck Index ) CD (

20 ) CS CS CS ( ) The Merck Index CD ( ) Merck & Co., Inc., ( Merck ) CambridgeSoft Corporation ( CS ) ChemReact68 ChemSynth ChemReact500 ChemSelect Reaction InfoChem GmbH ( InfoChem GmbH 1997) AspTear Softwing InChI International Union of Pure and Applied Chemistry ChemDraw InChI IUPAC ( IUPAC 2005) GAMESS Ames Laboratory Copyright CambridgeSoft Corporation (Cambridge Scientific Computing, Inc.) All Rights Reserved. Printed in the United States of America. : IT IT CS CS : CS ( ) ( ) CambridgeSoft Corporation ( CS ) CambridgeSoft Corporation ( ) CS 30 CambridgeSoft 1. CS CS ( ) 1 1 ( ) ( ) (a) (b) (c) CS

21 (d) (e) (f) (g) (h) CS CS 1 CS 2. CS CS 3. CS 4. ( Java ) ( ) CS ChemOffice Enterprise Workgroup Plugin ChemOffice Enterprise Workgroup ( ) CS 5. (a) E-Notebook Inventory BioAssay SQL Server Express SQL Server SQL Server (b) E-Notebook Inventory BioAssay SQL Server SQL Server Express (c)

22 CS Merck CS CS Merck 6. 1 ChemBioOffice Enterprise ChemBioOffice Enterprise ChemBioDraw ActiveX ChemBio3D ActiveX ActiveX ChemBioOffice Enterprise ActiveX CS 9. CS 10. / CS CS CS CS CS CS CS 30 CS ( ) CS CS CS CS (1) (2) CS

23 / ( ) ( ) CS Merck / CS Merck / ( ) CS Merck / CS Merck / CS / Merck CS : CS MAGNUSON-MOSS CS : CS ( ) ( ) CambridgeSoft Corporation CambridgeSoft ( ) 1. CambridgeSoft (ChemACX ChemIndex The Merck Index ) CD ( ) CambridgeSoft Corporation (CS ) CS CS ( ) The Merck Index CD (

24 ) Merck & Co., Inc., ( Merck ) CambridgeSoft Corporation ( CS ) 2. CS / Merck CS Merck 3. CD/DVD CS CS ( ) 1 1 ( ) ( ) (a) (b) (c) CS (d) (e) (f) CS 4. CD/DVD CS 5. / CS CS THE MERCK INDEX Merck & Company Incorporated (Whitehouse Station, New Jersey, USA) CambridgeSoft ChemACX CambridgeSoft Corporation (Cambridge, Massachusetts, USA) (CTM)

25 7. CS 8. / ( ) ( ) CS Merck / CS Merck / ( ) CS Merck / CS Merck / CS / Merck CS

26

27 Q

28 It's Just Not Worth the Risk Don t Copy that Floppy

29 Chem & Bio Draw Chem & Bio Office Chem & Bio Office

30 ChemDraw... 3 BioDraw Chem & Bio Draw... 4 Excel ChemNMR Chem & Bio Draw BioDraw Info Periodic Table Character Map BioDraw BioDraw...33 Chem & Bio Draw 12.0 i

31 BioDraw IUPAC : : : : : : : Flatten D D...71 Chem3D Preview...71 ChemScript Struct=Name Name=Struct ChemBioFinder...77 ChemBioFinder ii

32 Chemical Properties TLC R f ChemNMR NMR Shifts ChemDraw/Excel...93 ChemDraw/Excel SMILES R ChemDraw/Excel Flip Type R & Chem & Bio Draw 12.0 iii

33 (Windows ) ISIS Macintosh Windows Windows Macintosh A I/Draw ChemDraw Items XML XML Analysis Chemical Properties B mm C iv

34 H- H Cahn-Ingold-Prelog D LogP CLogP CMR TPSA ( ) E ChemNMR ChemNMR NMR F G CambridgeSoft Web ACX.com ACX ACX Chem3D ActiveX SciStore.com CambridgeSoft.com ChemOffice SDK H File ( ) Edit ( ) View ( ) Object ( ) Structure ( ) Text ( ) Drawing ( ) Chem & Bio Draw 12.0 v

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36 Chem & Bio Draw Chem & Bio Draw 12.0 Chem & Bio Draw Chem & Bio Draw Chem & Bio Draw 12.0 DNA RNA 38 Chem & Bio Draw SVG Chem & Bio Draw 12.0 Scalable Vector Graphics (SVG) SVG XML SVG File Save As Struct>Name Chem & Bio 12.0 Struct>Name Struct>Name Chem & Bio Draw Struct>Name Chem & Bio Draw Struct>Name 2 3 Chem & Bio Draw 12.0 Struct>Name Chem & Bio Draw 12.0 Struct>Name Struct>Name 73 Struct=Name Name>Struct Chem & Bio Draw 12.0 Name>Struct dichloronaphthalene Chem & Bio Draw 12.0 (ChemScript ) Chem & Bio Draw ,600 BioDraw BioDraw ChemBioDraw Ultra Advanced BioDraw File Open Templates Advanced BioDraw 33 BioDraw Chem & Bio Draw ChemScript ChemBioDraw Ultra 12.0 ChemScript 72 ChemScript NMR Chem & Bio Draw 12.0 ChemNMR NMR Chem & Bio Draw

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38 1 Chem & Bio Draw 12.0 Chem & BioDraw Web Chem & Bio Draw 12.0 CambridgeSoft ChemBioFinder & BioViz 12.0 Chem & Bio 3D 12.0 Chem & Bio Draw 12.0/Excel Chem & Bio Office 2009 ChemDraw CambridgeSoft ChemDraw ChemDraw ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 ChemDraw Standard 12.0 ChemDraw Standard 12.0 ChemDraw Pro 12.0 ChemDraw Ultra 12.0 ChemBioDraw Ultra 12.0 ChemBioDraw Ultra 12.0 Chem & Bio Draw 12.0 BioDraw Chem & Bio Draw BioDraw BioDraw Chem & Bio Draw 12.0 BioDraw BioDraw Pro 12.0 BioDraw Ultra 12.0 ChemBioDraw Ultra 12.0 ( Chem & Bio Draw 12.0 ) BioDraw BioDraw trna Chem & Bio Draw 12.0 BioDraw Chem & Bio Draw 12.0 Chem & Bio Draw Chem & Bio Draw 7 41 Chem & Bio Draw 12.0 Chem & Bio Draw

39 ChemDraw/Excel Microsoft Excel Excel Chem & Bio Draw File Open Templates Amino Acids File (File ) Open Templates ( Open Templates ) Amino Acids NOTE: : (*) ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 ChemBioDraw Ultra 12.0 BioDraw Ultra 12.0 BioDraw Pro 12.0 Windows OS Macintosh OS : Shift + Ctrl + G Shift + Command + G Chem & Bio Draw 12.0 Chem & Bio Draw 12.0 Chem & Bio Draw 12.0 F1 Help Contents Chem & Bio Draw 12.0 Chem & Bio Draw Chem & Bio Draw Excel Chem & Bio Draw 12.0/Excel Microsoft Excel (Windows ) 4 1

40 Chem & Bio Draw 12.0/Excel Chem & Bio Draw 12.0 ChemFinder Excel ChemFinder Chem & Bio Draw 1 Struct=Name Chem & Bio Draw IUPAC 7 : ChemNMR ChemNMR Chem & Bio Draw

41 6 1

42 2 Chem & Bio Draw 12.0 Chem & Bio Draw Chem & Bio Draw CD-ROM ReadMe.html ReadMe Chem & Bio Draw 12.0 Windows Windows 2000 XP Pro (32 ) Vista (32 ) Microsoft Internet Explorer 7.x 6.x Mozilla Firefox 1.5 Netscape 7.x Mozilla 1.x Microsoft Office Microsoft Office 2000 Office XP Office 2003 Office 2007 Chem & Bio 3D 800 x 600 Chem & Bio Draw 12.0 Macintosh Mac OS X 10.4 PowerPC Mac OS X 10.4 Intel Mac OS X 10.5 PowerPC/Intel Safari 1.4 Firefox 1.x Mozilla Netscape 7.0.x Chem & Bio 3D 800 x Documentation/NetworkInstalls/ Chem & Bio Draw Chem & Bio Draw

43 a. b. c. BioDraw d. 2.1 ChemBioDraw Ultra Windows / View View Show Main Toolbar e. f. g

44 Dock Toolbar Float Toolbar BioDraw BioDraw BioDraw ChemDraw ActiveX Pro ChemBioDraw Ultra BioDraw (Pro Ultra ) 4 : BioDraw File New Document 1. File Open Style Sheets 2. Chem & Bio Draw 12.0 ChemDraw Items ACS Document 1996 (ACS) 2 A: NOTE: File Open Open Open File File Revert Chem & Bio Draw 12.0 Edit (RAM ) NOTE: Chem & Bio Draw 12.0 Chem & Bio Draw

45 1. File Save Save As Save Chem & Bio Draw 12.0 CDX EPS Window / View 3 Info / View Show Info Window Pointer X Y dx dy X Y Selection X Y W H Other Angle Dist % Periodic Table Periodic Table View Show Periodic Table Window Text Periodic Table Periodic Table CH 4 H 2 Periodic Table NOTE: Chem & Bio Draw 12.0 Character Map Character Map ASCII / View Show Character Map Window 10 2

46 Character Map Character Map (Character Map ) 8 1 back NOTE: Chem & Bio Draw

47 12 2

48 3 Chem & Bio Draw BioDraw Solid ( ) Info X 1. Object Fixed Lengths Fixed Lengths 2. X Object Fixed Lengths Fixed Lengths (X ) 120 Chem & Bio Draw

49 File Document Settings Drawing 2. Fixed Length in cm pt iu (.4167 ) 3. Chain Angle 4. OK NOTE: Alt (Windows) Option (Macintosh) 4 2 Double Plain Solid ( ) Dashed ( ) Bold ( ) Bond Properties 114 NOTE: ( )

50 HO COOH H CH 3 HO COOH NOTE: Chem & Bio Draw 12.0 H CH 3 1 NOTE: ( / ) 2 ( / ) Ctrl Bond Position Shift Shift 1. Shift Chem & Bio Draw

51 NOTE: Object Bring to Front Object Send to Back NOTE: 3D Bring To Front Send To Back OH Phenol OH Phenol

52 2. Object Object Settings Object Settings 3. Captions Atom Labels 4. OK Color Color BackSpace Delete Chem & Bio Draw 12.0 tert (tert- ) t-bu 4. t-bu Structure Expand Label n ( ) O ( ) I ( ) -2- ( A) ( B) Chem & Bio Draw

53 1. 2. Shift n Shortcuts and HotKeys NOTE: Automatically Rectify Hydrogens in Atom Labels (19 ) 3. : 4. OK Me Et Ph ChemDraw Items GUI ( ) NOTE: ChemDraw Pro ChemDraw Ultra ChemBioDraw Ultra Ph = ( ) NOTE: OTHP PHTO THP THPO 145 / ( ) 18 3

54 3 Structure Contract Label (Name Description Type Other Info) NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro Object Annotate Annotate 3. Keyword Add New Keyword 4. Content 5. OK 1. Annotate Keyword 2. Delete Keyword 3. OK Chem & Bio Draw 12.0 File Preferences Building/Display Automatic Atom Label Alignment ( ) CH 3 H 3 C Automatically Rectify Hydrogens in Atom Labels ( ) CH3 CH2 NOTE: Automatically Rectify Hydrogens in Atom Labels ( ) File Document Settings Atom Labels Chem & Bio Draw

55 / 3.3 a) b) c) 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 Show Terminal Carbon Labels / CH 3 OH Interpret Chemically Analysis ( File Document Settings Auto-update ) Analysis File Preferences 2. Building/Display Sprout Rings Instead of Spiro When Clicking 20 3

56 1. 2. Ctrl (Windows) Command (Macintosh) 2 NOTE: Ctrl Command 3.4 NOTE: Ctrl+Alt Command+Option Shift Ctrl Command X X Chem & Bio Draw

57 2. Add Chain Add Alt (Windows) Option (Macintosh) ( ) Fixed Angles 15 Alt Option Chem & Bio Draw 12.0 ( )

58 NOTE: Curves ( ) NOTE: left ( ) right ( ) Shift 3. Shift 3 Alt Option 2 Object Group 29 Chem & Bio Draw

59 X Info ChemDraw Standard Chem & Bio Draw X Info Info Info { } [ ] ( )

60 1. 2. NOTE: Text Settings Object Add Frame ( View Other Toolbars Pen Tools ) Curves Closed Curve Filled Faded Shaded Color NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro A) B) C) D) E) Alt Option Chem & Bio Draw

61 Ctrl+Alt+Tab Command +Option+tab 3 ( ) 3.7 A) B) C) NOTE: 29 Shift Edit Select All Esc Shift 26 3

62 1 Shift NOTE: 2. Ctrl Command NOTE: X Y Shift (X Y ) Object Rotate Rotate Objects 2. degrees CW degrees CCW 3. ( ) Rotate Atom Labels 4. Rotate Edit Repeat Rotate Chem & Bio Draw

63 1. (+) 2. Alt Shift NOTE: Alt Option 10 NOTE: Ctrl Option Ctrl Option Delete Edit Clear Shift 2 3. Object Join

64 3. Object Join NOTE: NOTE: 2 B: Integral Integral Object Group Object Ungroup Group Ungroup Integral Object Group 3. Group Integral Integral 1. Integral 2. Group Integral Object Scale Scale Objects 3. 2 ( ) 3 Chem & Bio Draw

65 100% 100% 4. Scale ( ) Object Center on Page Structure Check Structure NOTE: Object Align NOTE: Object Distribute Vertically Horizontally 3. Ignore Ignore All Stop 1. File Preferences 2. General Check Structure When Copying to Clipboard or Exporting Chem & Bio Draw

66 NOTE: View Show Chemical Warnings Display Warnings Display Warnings Check Structure (Structure Check Structure ) Explain This Warning Structure Check Structure Preferences 1. File Preferences 2. Warnings 3. OK Chem & Bio Draw

67 32 3

68 4 BioDraw Chem & Bio Draw Chem & Bio Draw BioDraw BioDraw BioDraw View Show BioDraw Toolbar Chem & Bio Draw 12.0 Color Curves BioDraw X Y (DNA ) BioDraw BioDraw ChemBioDraw Ultra File Open Templates Advanced BioDraw 68 BioDraw BioDraw 1 G ( ) DNA 2 NOTE: BioDraw ChemBioDraw Ultra 12.0 BioDraw Ultra 12.0 BioDraw Pro 12.0 ( ) ( ) Chem & Bio Draw

69 ( ) ( ) ( ) / G ( ) : G ( ) ( ) ( ) ( ) ( ) 3 ( ) 1. ( ) 2. ( ) Fixed Angles 15 Alt Option Object Fixed Angles 15 Alt Option 34 BioDraw 4

70 4 4.3 DNA : A) B) C) D) 4.2 : A) B) C) D) DNA DNA 1. DNA 2. Object Fixed Angles DNA 15 Alt Option DNA 4 2 DNA (Shading Fading Filled) Color 3. Curves Filled Shaded Faded trna trna 1. trna 2. trna trna A B BioDraw A B 1. BioDraw 2. Chem & Bio Draw

71 R NOTE: trna ChemBioDraw Ultra BioDraw Ultra 1. BioDraw 2. Insert Plasmid Map 3. OK 1. Regions 2. Regions Start End Start End Add Markers At Region Ends 4. Add OK 1. Markers 2. Markers Position 3. Label 4. Add 5. OK 1. ( ) BioDraw 4

72 RNA RNA NOTE: 39 IUPAC ( ) RNA 1. (1 ) 1 (3 ) 3 DNA DNA ( Shift ) 2. Structure Expand Label ( ) Structure Contract Label Delete Chem & Bio Draw

73 NOTE: ( ) 3 (DNA/RNA ) Object Object Settings 3. Object Settings Atom Labels 4. Amino-acid Termini NH2/COOH H/OH 5. OK / Object Object Settings 3. Object Settings Atom Labels 4. Amino-acid Termini Show Sequence Termini 5. OK Chem & Bio Draw ( His ) 3. Enter 2 1. Modify Nickname 2. Modify Nickname 3. OK Modify Nickname 38 BioDraw 4

74 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 H His W A T I Ile K G T K Lys M A C L Leu B C G T M Met D A G T N Asn H A C T P Pro V A C G Q Gln N R Arg. - S Ser T Thr V Val W Trp Y Tyr Chem & Bio Draw

75 ( ) BioDraw 4

76 5 1 4 Chem & Bio Draw 12.0 ( ) Display Warnings 1: 1. Object Fixed Lengths Fixed Angles NOTE: Document Settings Drawing View Show Main Toolbar (+) NOTE: Document Settings Drawing Chain Angle Chem & Bio Draw

77 : O 3. Esc propanone 3. Esc 1. File New Document 2. File Save As 3. tut2.cdx Save Shift NOTE: Shift

78 o Chem & Bio Draw

79 3: Save Show Chemical Warnings File Open Style Sheets ACS Document 1996 Special Documents NOTE: ACS ACS 1 (Page Setting) 0.2 (Drawing Setting) 10 Arial Helvetica (Text Setting) 2. File Save As 3. tut3.cdx 5.7 NOTE:

80 B () CHO 3. 1 CH2OH : 3. O.oooo A H Chem & Bio Draw

81 2. View Show Analysis Window 3. Analysis Paste 1. File Open Style Sheets New Document NOTE: Chem & Bio Draw 12.0 ACS 1 New Document File Save 2. File Close 4: - D- 2. File Save As 3. tut4.cdx Save Edit Select All ( Ctrl A ) 2. Object Rotate ( Ctrl R ) 3. Rotate Objects 30 Rotate

82 2. o Edit Select All ( Ctrl A ) % Edit Select All ( Ctrl A ) % 3. No OH 4 o 1. Chem & Bio Draw

83 2. OH OH CH OH CH 2 OH NOTE: Enter (Windows) Return (Macintosh) : View Magnify CH 2 OH 1. C5 2. Enter (Windows) Return (Macintosh)

84 : View Magnify NOTE: 1. File New Document 2. File Save As 3. tut6.cdx Save File Save 2. File Close 5: Ctrl (Windows) Option (Macintosh) Chem & Bio Draw

85 2. : NOTE: 1. s 2. Document Settings Drawing Shift 1 1. Rotate Objects 2. Angle 180 Rotate 5.19 NOTE: 1 Object Group Object Bring to Front ( )

86 2. 3. tut7.cdx Save NOTE: File Save 2. File Close 6: flip 1. File New Document 2. File Save As (2 ) 5.23 Chem & Bio Draw

87 1. 2. Object Show Stereochemistry S 1. NH2 Esc 2. (o ) O OH 3. Object Flip Horizontal R 4. Object Rotate 180 Vertical ( 5 ) 2 (R) (S) w (R) 1. File Save 2. File Close 7: Chem & Bio Draw

88 File Open Style Sheets New Document Aromatics (4 3 ) ( ) 6. O 7. 1 Chem & Bio Draw

89 54 5

90 6 Chem & Bio Draw 3D Chem & Bio Draw NOTE: Clean Up Structure ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 X Y Ctrl Option 3. Object Flip Horizontal Flip Vertical Object Rotate 180 s Color Color Object Object Settings Drawing OK Chem & Bio Draw

91 Chem & Bio Draw Integral Integral : : 6.24 A) B) C) Integral Ph NOTE: ChemBioDraw Ultra Chem & Bio Draw 12.0 Ultra Chem & Bio Draw 12.0 Pro 2 H-Ala- OH 1 (H) 2 (OH) Structure Expand Label 56 6

92 1. : Structure Contract Label Contract Label 3. OK CH2NHC Expand Structure Structure Expand Label 6.2 NOTE: Ignore Ignore All Stop : 6.3 Chem & Bio Draw

93 NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 Clean Up Structure Document Settings Drawing 15 Clean Up Structure Clean Up Structure : Structure Clean Up Structure Shift+Ctrl+K NOTE: ((Cp) 2 Fe)

94 2. : Object Fixed Lengths : Structure Add Multi-Center Attachment Structure Add Variable Attachment 4. NOTE: 6.6 Chem & Bio Draw

95 ( ) ( 1) Symbol (a b c...) : Control Atom Show Atom Number ( ) 3. 1 Show Atom Number ( ) Control Atom Show Atom Number Backspace Delete NOTE: 2 3. Text Position Indicators 1. Position Position Indicators 60 6

96 NOTE: 3 Flatten Object Flatten z- ( ) NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro X Y Shift+ 6.7 Chem & Bio Draw

97 NOTE: Alt (Windows) Option (Macintosh) Alt Option / ( ) Chem & BioDraw Beyer 6.9 ( )

98 7. OHEsc NOTE: Show Chemical Warnings ( ) OH Circle Minus 3. OH O Color ( ) Color 3. Filled Faded Shaded Ctrl (Windows) Option (Macintosh) NOTE: Shift Chem & Bio Draw

99 1. 2. ( A) 3. A 4. 3 ( ) NOTE: A 6. OH Group Shift OH Shift NOTE: Shift hydroxy- 4-methyl-2-pentanoneEnter Return 1 mole 2. 2 Mole 3. Object Group NOTE: 64 6

100 1. 2. Object Align T/B centers + NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro View Show Reaction Interpretation File New Document 2. File Save As 3. tut2.cdx Save Chem & Bio Draw

101 A B NOTE: 1 6. A o ( ) OH O ( 6.15 ) 2 2 OH 1 1. A o OH 66 6

102 O ( ) 3. ( ) Curves Full Arrow at End Chem & Bio Draw

103 5. Esc 6. Chem & Bio Draw File Open View Templates> : Alt Chem & Bio Draw 12.0 NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro File Open Style Sheets New Templates

104 File Save NOTE: Chem & Bio Draw 12.0 Items File Open Templates Edit File Save Edit Clear 4. File Save NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 Chem & Bio Draw H-Leu-OH Chem & Bio Draw

105 2 ( 2 ) NOTE: 1 Object Bring to Front Structure Define Nickname OK Ac Check Structure Ac Am Np - Pr File List Nicknames Nicknames 1. File List Nicknames 2. Delete Define Nicknames

106 a b 1 a 3D 3D Edit Get 3D Model 3 Chem 3D NOTE: 3D 137 Chem3D Preview b ( ) 3 Chem3D Preview ( ) View Show Chem3D Preview Window NOTE: Chem3D Preview No preview available 3D 3 Chem & Bio Draw 3 2 NOTE: 3 Chem 3D Chem3D Preview ChemBioDraw Ultra Chem & Bio Draw 12.0 Ultra Chem3D Preview Chem & Bio Draw

107 Chem 3D Chem 3D & 3 ( ChemBio3D Preview ) Chem3D Preview 3 D 1. 3 Chem & Bio 3D 2. Chem & Bio 3D ChemDraw ChemScript ChemScript Software Development Kit (SDK) CambridgeSoft ChemBioDraw Ultra ChemBioDraw Ultra ChemScript ChemBioOffice Desktop ChemScript 1. File Run ChemScript 2. Open Open 3. ( ) File Re-run Previously Selected ChemScript ChemBioDraw Ultra File ChemScripts 72 6

108 7 Chem & Bio Draw (Name>Struct Struct>Name) 2 2 Struct=Name Struct>Name Cahn- Ingold-Prelog (CIP) Name>Struct IUPAC ( ) IUBMB ( ) CAS NOTE: Struct>Name Name>Struct ChemBioDraw Ultra ChemDraw Ultra Struct=Name Struct=Name Convert Structure to Name Struct=Name Struct=Name NOTE: Struct=Name ChemBioDraw Ultra ChemDraw Ultra Struct=Name Chem & Bio Draw

109 S Se Te S Se Te S Se Te S Se Te (P B A ) ( ) Struct>Name 2 von Baeyer : 1,1':2',1''- Struct>Name : [ij] [2,1,6- cde] Chem & Bio Draw 12.0 ( ) () 2 (2 ) 74 7

110 Name=Struct Name=Struct NOTE: Name=Struct ChemBioDraw Ultra ChemDraw Ultra 7.25 : 9,10- Si Ge Sn Pb Struct=Name CIP Struct=Name Structure Convert Structure to Name Auto-update / ( ) NOTE: CPU Name=Struct / : + - +/- +- D l dl endo exo syn anti r t c Name=Struct chemfinder.com NOTE: Name=Struct 1. Structure Convert Name to Structure Insert Structure Chem & Bio Draw

111 2. ( 2-bromobenzoic acid ) NOTE: Crtl+V Command+V 3. Paste name below structure 4. OK Edit Paste Special Name as Structure Structure Convert Name to Structure Struct=Name (P B A ) S Se Te S Se Te S Se Te S Se Te Si, Ge, Sn, Pb 76 7

112 8 Analysis ( ) m/z View Show Analysis Window Decimals Exact Mass Molecular Weight m/z Formula Exact Mass Molecular Weight (atomic mass units) m/z / = 1 ( ) Elemental Analysis Paste 8.1 / Analysis / ChemBioFinder CambridgeSoft ChemBioDraw 12.0 ChemDraw Ultra 12.0 Chem & Bio Draw

113 CambridgeSoft ChemIndex CAS ChemACX ID 3. Drawing Atom Indicators Bond Indicators Show Stereochemistry ChemBioFinder ChemBioFinder View Show ChemBioFinder HotLink Window Show Stereochemistry Cahn-Ingold- Prelog (CIP) CIP 169 Cahn-Ingold-Prelog (R), (S) (r), (s) cis- myo- (E), (Z) Object Settings Hide Indicator Preferences Building/Display 78 8

114 1. 2. Position Position Indicator 3. ( ) ( ) Structure Enhanced Stereochemistry NOTE: ChemBioDraw Ultra Chem & Bio Draw 12.0 Ultra Chem & Bio Draw 12.0 Pro ISIS ( ) ( 1 ) &1 (R) (S) 1. Shift 2. Structure Enhanced Stereochemistry Chem & Bio Draw

115 3 & (CDX CDXML MOL V3000 RXN V3000 SKC TGF) NOTE: Mol V3000 SKC TGF ChemBioDraw Ultra Chem & Bio Draw 12.0 Ultra Chem & Bio Draw 12.0 Pro SKC TGF SGroup SGroup SKC TGF Enhanced Stereochemistry Chem & Bio Draw 12.0 Color Info X Object Fixed Lengths Fixed Angles NOTE: Object Group 29 s- s- 1. s p- p- 1. p- 2. ( sp3 )

116 2. d- d- ( dxy ) 1. d- 2. d z 2- d z 2-1. d z 2-2. (H- H- ) H- H- Z H- Z H- H- H Chem & Bio Draw

117 (58 ) X Info Chemical Properties 100 NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 Log P CMR Boiling Point 1 Melting Point 1 Critical Temperature (T c ) Critical Pressure (P c ) Critical Volume (V c ) cm 3 /mol Gibbs Energy G K kj/mol Henry s Law [-log (H)] ( ) Heat of Formation ( H f ) K kj/mol tpsa PSA CLogP /CMR CLogP n-octanol/ (log P ow ) LogP CMR MR NOTE: CLogP CMR ChemBioDraw Ultra ChemDraw Ultra View Show Chemical Properties Window Chemical Properties 3. Paste 4. Report NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro

118 1. 2. Structure Analyze Stoichiometry NOTE: Interpret Chemically 3. ( ) Limiting? Sample Mass %Weight 1 : g 100% 1. Volume Molarity Density : ml : M : g/ml NOTE: Limiting? No Ctrl- Set Limiting Reactants Formula MW Limiting? Equivalents Sample Mass %Weight Molarity Density Volume Reactant Moles Reactant Mass C 3 H 6 O 2 S Yes g/l ml mmol 80.75g C 2 H 4 O No g/l mmol 33.51g Products Formula MW Equivalents Expected Mass Expected Moles Measured Mass Purity Product Mass Product Moles %Yield C 5 H 10 O 3 S g mmol 8.6 Chem & Bio Draw

119 TLC TLC R f NOTE: TLC ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 TLC 1. TLC 2. Ctrl- TLC Transparent 1. ( ) 2. Ctrl- 3. R f Ctrl Option R f 1. Ctrl- 2. TLC Spots R f Ctrl- TLC Spots Show Rf 84 8

120 R f 1. Ctrl- 2. Ctrl- TLC Spots Shift Shift 3 ( ) ( ) ( ) Show R f 2 R f Ctrl- Position Position Indicators R f R f R f Shift 4 3 TLC Set Custom Spot TLC ChemNMR ChemBioDraw Ultra ChemDraw Ultra ChemNMR ChemNMR -13 NMR Shifts 1 H 13 C NMR Structure Predict 1H-NMR Shifts Predict 13C-NMR Shifts Chem & Bio Draw

121 ChemNMR O PPM ChemBioDraw Ultra ( ) ( ) Shift 5. Structure Make Spectrum-Structure Assignment

122 Structure Clear Spectrum-Structure ChemNMR SDF Chem & Bio Draw ChemNMR ACD Labs MestreNova SDF ( )ChemBioFinder SDF NMR SDF > <SHIFT> <atom_id>,<shift_value>,<ignored> > <SHIFT1> 2,9.61,0.0 > <SHIFT2> 3,8.92,0.0 SDF NMR ChemNMR SDF ChemNMR 1. Chem & Bio Draw 2. Chem & Bio Draw ChemNMR C: Documents and Settings All Users Application Data CambridgeSoft ChemOffice2010 ChemDraw ChemNMR 3. DOS Windows XP cmd OK Windows Vista cmd Enter 4. DOS 2 ChemNMR 5. MakeChemNMRUserDB.exe <input file> <resource directory> <output directory> <input file> SDF <resource directory> <output directory> ChemNMR 6. Chem & Bio Draw NMR Chem & Bio Draw 1. Chem & Bio Draw 2. ChemNMR 3. Ushiftdb5H1.txt Usimilvecx.h1 4. Chem & Bio Draw 2 NMR SDF ( ) Chem & Bio Draw

123 ACD/Labs D V C C C N C C N O O C C C O O 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 M ZZC 7 9 M ZZC 8 13 M ZZC 9 10 M ZZC 10 7 M ZZC 11 8 M ZZC M ZZC M END > <ID>

124 > <solvent> d6-dmso > <SHIFT1> 2,9.61,0.0 > <SHIFT2> 3,8.92,0.0 > <SHIFT3> 6,9.01,0.0 > <SHIFT4> 10,3.11,0.0 > <SHIFT5> 11,1.16,0.0 > <SHIFTS> 5 $$$$ TH > <solvent> d6-dmso > <SHIFT1> 2,9.6,0.0 > <SHIFT2> 3,8.91,0.0 > <SHIFT3> 6,9.11,0.0 > <SHIFT4> 10,2.75,0.0 > <SHIFT5> 11,1.17,0.0 > <SHIFT6> 12,2.41,0.0 > <SHIFTS> 6 $$$$ Chem & Bio Draw

125 ACD/Labs D V C C C N C C N O O C C C C O O 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 M ZZC 7 9 M ZZC 8 14 M ZZC 9 10 M ZZC 10 7 M ZZC 11 8 M ZZC M ZZC M ZZC M END > <ID>

126 > <solvent> d6-dmso > <SHIFT1> 2,9.6,0.0 > <SHIFT2> 3,8.91,0.0 > <SHIFT3> 6,9.11,0.0 > <SHIFT4> 10,2.75,0.0 > <SHIFT5> 11,1.17,0.0 > <SHIFT6> 12,2.41,0.0 > <SHIFTS> 6 $$$$ Chem & Bio Draw

127 92 8

128 9 ChemDraw/Excel ChemDraw/Excel Microsoft Excel ( Windows ) ChemDraw/Excel Chem & Bio Draw 12.0 ChemFinder Excel ChemFinder Excel ChemOffice ChemDraw/Excel ChemDraw Chem & Bio Draw ChemDraw/Excel ChemOffice ChemOffice New ChemOffice Worksheet ChemDraw/Excel Chem & Bio Draw 12.0 ChemDraw/Excel MDL SDFile SD MDL SDFile ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 Chem & Bio Draw 12.0 ChemDraw/Excel Structure <n> n NOTE: CFW Excel allow CAL/OLE Automation access ChemFinder Excel 2. ChemOffice12 Import/Export Import Table Import Table 3. Open NOTE: ChemOffice Excel ChemDraw/Excel ChemOffice12 Convert Worksheet Chem & Bio Draw

129 Excel ChemDraw for Excel ChemDraw/Excel ChemOffice12 Upgrade Workbook ChemFinder Import ChemFinder List Excel ChemFinder 1. ChemOffice12 Import/Export Import ChemFinder List 2. Yes Excel Import ChemFinder List ChemFinder is not running, would you like to start it up? (ChemFinder ) 1. Yes After loading your desired database and performing your search, return to Excel and redo the operation. 2. OK ChemFinder Excel ChemOffice12 Import/ Export Import ChemFinder List No database loaded in ChemFinder. Load a database and perform your search. Then return to Excel and redo the operation. (ChemFinder Excel ) ChemFinder 1. OK ChemFinder Excel ChemOffice12 Import/Export Import ChemFinder List Form has no database or hit list has no records. Load a database and perform your search. Then return to Excel and redo the operation. ( Excel ) 1. OK ChemFinder Excel ChemOffice12 Import/ Export Import ChemFinder List ChemDraw/Excel MDL SDFile 1 Structure 1 1. Structure 2. ChemOffice12 Import/Export Export Table 3. Save Table To Save Chem & Bio Draw 12.0 Chem & Bio Draw 12 Structure <n> n 94 ChemDraw/Excel 9

130 Chem & Bio Draw ChemDraw for Excel 2. Yes Chem & Bio Draw Chem & Bio Draw 12.0 File Exit and Return to New Molecule 1. Excel 2. ChemOffice12 Molecule Load Choose Molecule to Load 3. Open SMILES SMILES NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro SMILES 2. NOTE: () 3. ChemOffice12 Convert SMILES to Molecule Structure 4. Show Pictures SMILES NOTE: () Excel 3. ChemOffice12 Convert Name To Molecule Name=Struct 4. ChemOffice12 Picture Show ChemOffice12 Molecule Save Save To File 3. Save ChemDraw/Excel 3 R- 1. Excel ChemOffice12 New ChemOffice Worksheet Chem & Bio Draw

131 2. ChemOffice12 Import/Export Import Table Import ChemFinder list 1. Structure 2. ChemOffice12 Search Normal 3. ChemDraw for Excel 4. Search Normal 7. Search Type Full Structure Sub Structure 8. Filter Type Search Match TRUE ChemFinder 1. Structure 2. ChemOffice12 Search Similarity ChemDraw for Excel 3. Search Similarity 6. Search Type 7. Sort Results 8. Similarity Percent 9. Search Similarity TRUE R- R- ( p- o- ) 1 4 o- m- p- 4 R- 3 o- m- p- R- R- o- m- p- 96 ChemDraw/Excel 9

132 R n R- R 1 R 2 R 3 ChemDraw/Excel Excel Excel ChemOffice12 Molecule Name All Selected Name Molecule 3. OK & ChemOffice12 Molecule Cut ChemOffice12 Molecule Copy ChemOffice12 Molecule Paste ChemDraw/Excel 1. / 2. ChemOffice12 Picture Show Hide Align All Pictures ChemOffice Align Pictures ChemOffice Resize Picture NOTE: Align Pictures Align Pictures Chem & Bio Draw

133 ChemDraw/Excel ChemDraw/Excel NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 : =CFW_CHEMICAL_NAME(A2) : 1-(2,3-dihydro-1H-inden-2-yl)propan-2-one NOTE: CambridgeSoft NOTE: Michael Connolly (M.L. Connolly. The Molecular Surface Package. J. Mol. Graphics 1993, 11) ChemDraw/Excel Insert Function Insert Functions 3. Category ChemDraw Functions 4. OK 5. Structure 6. 2 Element type Element type 7. OK #N/A ChemDraw/Excel Cahn-Ingold-Prelog (CIP) CFW_CHEMICAL_NAME( ) CHEM_COMPOSITION( ) CHEM_COMPOSITION(, ) : =CHEM_COMPOSITION(A2) : C,82.72;H,8.10;O,9.18 : =CHEM_COMPOSITION(A2, "C") : CHEM_FORMULA( ) CHEMPROPSTD_MOL_FORMULA( ) : =CHEM_FORMULA(A2) : C12H14O : =CHEMPROPSTD_MOL_FORMULA(A2) : C12H14O 98 ChemDraw/Excel 9

134 CHEM_MOLWEIGHT( ) CHEMPROPSTD_MOL_WEIGHT( ) CHEMPROPSTD_MASS( ) : =CHEM_MOLWEIGHT(A2) : : =CHEMPROPSTD_MOL_WEIGHT(A2) : : =CHEMPROPSTD_MASS(A2) : g/mol CHEMPROPSTD_EXACT_MASS( ) : =CHEMPROPSTD_EXACT_MASS(A2) : CHEM_NUM_ATOMS( ) 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 Chem & Bio Draw

135 ? ChemOffice/Excel ( ) TRUE FALSE ISSTRUCTURE( ) : =ISSTRUCTURE(A2) : False? ChemOffice/Excel TRUE FALSE ISREACTION( ) : =ISREACTION(A2) : True 1 CHEMPROP_BOILING( ) CHEMPROPPRO_BOILING_POINT( ) : =CHEMPROP_BOILING(A2) : : =CHEMPROPPRO_BOILING_POINT(A2) : / 1 / CHEMPROP_FREEZING( ) CHEMPROPPRO_MELTING_POINT( ) : =CHEMPROP_FREEZING(A2) : : =CHEMPROPPRO_MELTING_POINT(A2) : P a CHEMPROPPRO_VAPOR_PRESSURE( ) : =CHEMPROPPRO_VAPOR_PRESSURE(A2) : 0 CHEMPROP_CRITICAL_PRESSURE( ) CHEMPROPPRO_CRITICAL_PRESSURE( ) : =CHEMPROP_CRITICAL_PRESSURE(A2) : : =CHEMPROPPRO_CRITICAL_PRESSURE(A2) : ChemDraw/Excel 9

136 CHEMPROP_CRITICAL_TEMP( ) CHEMPROPPRO_CRITICAL_TEMPERATURE() : =CHEMPROP_CRITICAL_TEMP(A2) : :=CHEMPROPPRO_CRITICAL_TEMPERATURE(A2) : cm 3 /mol CHEMPROP_CRITICAL_VOLUME( ) CHEMPROPPRO_CRITICAL_VOLUME( ) : =CHEMPROP_CRITICAL_VOLUME(A2) : : =CHEMPROPPRO_CRITICAL_VOLUME(A2) : K 1 kj/mol CHEMPROP_GIBBS( ) CHEMPROPPRO_GIBBS_FREE_ENERGY() : =CHEMPROP_GIBBS(A2) : : =CHEMPROPPRO_GIBBS_FREE_ENERGY(A2) : CHEMPROP_HENRY_LAW_CONSTANT( ) : =CHEMPROP_HENRY_LAW_CONSTANT(A2) : K 1 kcal/mol CHEMPROP_HOF( ) CHEMPROPPRO_HEAT_OF_FORMATION( ) : =CHEMPROP_HOF(A2) : ^ : =CHEMPROPPRO_HEAT_OF_FORMATION(A2) : K (1 ) J/[mol K] CHEMPROP_IDEAL_GAS( ) CHEMPROPPRO_IDEAL_GAS_THERMAL_CAPACITY ( ) : =CHEMPROP_IDEAL_GAS(A2) : : =CHEMPROPPRO_IDEAL_GAS_THERMAL_CAPACIT Y(A2) : Chem & Bio Draw

137 LogP n- / CHEMPROPPRO_LOGP( ) CLOGP_DRIVER_PARTITION_COEFFICIENT( ) : =CHEMPROPPRO_LOGP(A2) : : =CLOGP_DRIVER_PARTITION_COEFFICIENT(A2) : cm 3 /mol CHEMPROPPRO_MOL_REFRACTIVITY( ) CLOGP_DRIVER_MOL_REFRACTIVITY( ) : =CHEMPROPPRO_MOL_REFRACTIVITY(A2) : : =CLOGP_DRIVER_MOL_REFRACTIVITY(A2) : mg/l CHEMPROPPRO_WATER_SOLUBILITY( ) : =CHEMPROPPRO_WATER_SOLUBILITY(A2) : 0 ( ) 2 CHEMPROPSTD_CONNOLLY_ACCESSIBLE_AREA( ) : =CHEMPROPSTD_CONNOLLY_ACCESSIBLE_AREA(A2) : NOTE: 1.4 ( ) 2 CHEMPROPSTD_CONNOLLY_MOLECULAR_AREA( ) : =CHEMPROPSTD_CONNOLLY_MOLECULAR_AREA(A2) : NOTE: ChemDraw/Excel 9

138 3 CHEMPROPSTD_CONNOLLY_SOLVENT_EXCLUDED_ VOLUME( ) : =CHEMPROPSTD_CONNOLLY_SOLVENT_EXCLUDED _VOLUME(A2) : Connolly Molecular Surface Area Solvent-Excluded Volume CHEMPROPSTD_OVALITY( ) : =CHEMPROPSTD_OVALITY(A2) : (X, Y, Z) g/mol 2 CHEMPROPSTD_PRINCIPAL_MOMENT( ) : =CHEMPROPSTD_PRINCIPAL_MOMENT(A2) : Balaban MOLECULAR_TOPOLOGY_BALABAN_INDEX() : =MOLECULAR_TOPOLOGY_BALABAN_INDEX(A2) : MOLECULAR_TOPOLOGY_CLUSTER_COUNT() : =MOLECULAR_TOPOLOGY_CLUSTER_COUNT(A2) : 13 MOLECULAR_TOPOLOGY_MOLECULAR_TOPOLOGIC AL_INDEX( ) : =MOLECULAR_TOPOLOGY_MOLECULAR_TOPOLOGI CAL_INDEX(A2) : 1998 MOLECULAR_TOPOLOGY_NUM_ROTATABLE_BONDS ( ) : =MOLECULAR_TOPOLOGY_NUM_ROTATABLE_BOND S(A2) : 2 Chem & Bio Draw

139 MOLECULAR_TOPOLOGY_POLAR_SURFACE_AREA( ) : =MOLECULAR_TOPOLOGY_POLAR_SURFACE_AREA (A2) : MOLECULAR_TOPOLOGY_RADIUS( ) : =MOLECULAR_TOPOLOGY_RADIUS(A2) : 4 MOLECULAR_TOPOLOGY_SHAPE_ATTRIBUTE( ) : =MOLECULAR_TOPOLOGY_SHAPE_ATTRIBUTE(A2) : MOLECULAR_TOPOLOGY_SHAPE_COEFFICIENT( ) : =MOLECULAR_TOPOLOGY_SHAPE_COEFFICIENT(A2) : 0 MOLECULAR_TOPOLOGY_SUM_OF_DEGREES( ) : =MOLECULAR_TOPOLOGY_SUM_OF_DEGREES(A2) : 28 MOLECULAR_TOPOLOGY_SUM_OF_VALENCE_DEGR EES( ) : =MOLECULAR_TOPOLOGY_SUM_OF_VALENCE_DEG REES(A2) : 40 MOLECULAR_TOPOLOGY_TOPOLOGICAL_DIAMETE R( ) : =MOLECULAR_TOPOLOGY_TOPOLOGICAL_DIAMET ER(A2) : 7 MOLECULAR_TOPOLOGY_TOTAL_CONNECTIVITY( ) : =MOLECULAR_TOPOLOGY_TOTAL_CONNECTIVITY (A2) : ChemDraw/Excel 9

140 MOLECULAR_TOPOLOGY_TOTAL_VALENCE_CONNE CTIVITY( ) : =MOLECULAR_TOPOLOGY_TOTAL_VALENCE_CONN ECTIVITY(A2) : Wiener MOLECULAR_TOPOLOGY_WIENER_INDEX( ) : =MOLECULAR_TOPOLOGY_WIENER_INDEX(A2) : 249 Chem & Bio Draw

141 106 ChemDraw/Excel 9

142 10 Web Web ( ) A) R B) S/D Chem & Bio Draw ChemBioFinder NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 Q Chem & Bio Draw

143 ChemDraw Items Generic Nicknames Generic Nicknames Chem & Bio Office 12.0 ( ) A: 1 M: Q: X: R: 0 Insert Generic Label 148 () NOTE: 2 NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro Atom Properties Atom Properties Structure Atom Properties / 3. Atom Properties 4. OK

144 * Substituents:Free Sites ( ) U Substituents:Up to ( ) X Substituents:Exactly ( ) H Implicit Hydrogens R Ring Bond Count S Unsaturation C Reaction Change T Reaction Stereo L Translation ( ) Abnormal Valence Structure Properties Atom Properties Atom Bond Show Query Indicator Show Query Indicator Indicator Position Position Position Indicator 3. Position ( ) ( ) Hide Indicator Chem & Bio Draw

145 Structure Atom Properties 3. Use Defaults Atom Properties Structure Atom Properties NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 Substituents Substituents (B) 2 (A) ( ) 1 Substituents Unspecified (DARC ) Free Sites 0 Free Sites Up to Exactly 15 Implicit Hydrogens 10.3 A) B) Implicit Hydrogens

146 NOTE: Implicit Hydrogens ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 Fusion Spiro or higher ( 3 ) ( 4 ) Allowed Unsaturation Unsaturation Not allowed Ring Bond Count Ring Bond Count Unspecified Must be absent Any No ring bonds As drawn Simple ring 1 ( 2 ) Must be present Reaction Change 1 ( ) Reaction Change ChemFinder NOTE: Reaction Change ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 Chem & Bio Draw

147 May be anything Must be as specified Atom Properties Alt Option Atom Properties 108 Reaction Stereo Reaction Stereo 10.4 Reaction Change Free Sites Free Sites 10.5 Reaction Stereo NOTE: Free Sites ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro View Other Toolbars Query Tools Any Inversion Retention

148 Translation Translation Markush DARC Unspecified Equal Definition Any ChemFinder Broad Natural Narrow Enriched Any Markush DARC Isotopic Abundance Isotopic Abundance NOTE: Isotopic Abundance ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 Deficient Nonnatural Abnormal Valence Abnormal Valence Chem & Bio Draw 12.0 Items Isotopes Table NOTE: Abnormal Valence Chem & Bio Draw

149 .. Not allowed Allowed Check Structure When Copying to Clipboard or Exporting OK / Bond Properties Bond Properties OK 109 NOTE: Abnormal Valence Allowed Check Structure Invalid Valence Any S/D D/A S/A Rng Chn R/C Bond Types: Any Bond Types: Single/Double Bond Types: Double/Aromatic Bond Types: Single/Aromatic Tpoplogy: Ring Tpoplogy: Chain Tpoplogy: Ring Chain NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro Bond Structure Properties Bond Properties Rxn Reaction Center Reaction Center Bond Properties Structure Bond Properties

150 Structure Bond Properties 3. Use Defaults Structure Bond Properties Bond Types ( ) Triple Quadruple Any S/D D/A S/A NOTE: Single (all) Dative Topology Topology Double Double Bold Double Either Aromatic Tautomeric Unspecified Ring Chain ( ) Chem & Bio Draw

151 Ring Chain Reaction Center Reaction Center NOTE: D ( ) T ( ) Unspecified Center [ ( Cl, Br, I )] 3. Make/Break Change Make& Change Not Center 10.6 Not Modified Unmapped 1 (A) (B) S/D (C)

152 1 NOT NOT 10.7 NOTE: D ( ) T ( ) [NOT ( [NOT ) ( Cl, Br, I )] NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro View Other Toolbars Bracket SRU Bracket Properties Bracket Properties Structure Bracket Properties Bracket Properties Flip Type 120 Flip Type Component (c#) Component Order c ( c ) Multiple Group (#) Repeat Count SRU (n) SRU Bracket Usage Bracket Usage Chem & Bio Draw

153 1 SRU (n) n IUPAC ( ) ( ) Mer (mer) Component (co) Copolymer, alternating (alt) Copolymer, random (ran) Copolymer, block (blk) Mixture, unordered (mix) Component (c) Bracket Usage Crosslink (xl) Graft (grf) Modification (mod) Monomer (mon) ( ) 10.8 Mixture, ordered (f) ( ) Unordered Mixtures Component (c) Unordered Mixtures Ordered Mixtures

154 c ( c1 c2 ) Multiple Group (#) Multiple Group ( ) A B C A B 10.9 Multiple Group ( ) ( ) Analysis ( ) NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro [ ] ( ) { } ( : O 1-3 ) 1. Chem & Bio Draw

155 2. [CH 2 ] 3-7 R- G- ( ) Flip Type ( 2 ) Flip Type 2 No Flip Flip Type NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 (R G ) 1. View Other Toolbars Query Tools

156 3. Alternative Group Title (R 1 ) Alternative Group (View Other Toolbars Chemical Symbols ). ( ) R- R- R Chem & Bio Draw

157 A 2 B R- 2. R1 3. NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro File Preferences 2. Preferences Building/ Display 3. Show Attachment Rank Indicators

158 R Object Bring to Front Send To Back NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro [ ] Expand Labels 500 CambridgeSoft CombiChem for Excel NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 Chem & Bio Draw

159 4 R NOTE: /R- 2. Structure Expand Generic Structure R- R- R- R- R- R-Structure R-Logic Query R-Logic Query R- 1 R- ( ) R

160 R 1 R 2 R 1 F Cl R 2 Br I 1. Structure R-Logic Query 2. R-Group R 1 3. Occurrencee range 2 R If R(i) R 2 R 2 Br I 5. Add 6. OK Rest H R R- Logic Query Rest H 1 NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro (Structure Map Reaction Atoms ) 1. File Preferences 2. Preferences Building/ Display 3. Always Display and Print Reaction Mapping 4. OK Always Display and Print Atom Mapping 1. : 2. Structure Map Reaction Atoms Rxn Reaction Center Chem & Bio Draw

161 File Preferences 2. General Automatic Reaction Mapping 3. OK Structure Clear Reaction Map (*.cdx) Chem & Bio Draw 12.0 ChemFinder

162 3 Chem & Bio Draw NOTE: 3 Shift 2. Structure Add 3D Property NOTE: NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro View Other Toolbars Query Tools D 3D 3D ( ) ( ) NOTE: 3 ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro Angle Dihedral Distance Line Plane Exclusion Sphere Normal Point 3 ( ) 4 ( ) ( ) ( ) Chem & Bio Draw

163 . Centroid ISIS Mol Rxn Unspecified X X X 2 2 CDX MOL SKC TGF ( ) TIFF Chem & Bio Draw 12.0 Chem & Bio Draw 12.0 SKC TGF CDX Free Sites Up to Exactly Implicit Hydrogens Not allowed Allowed Ring Bond Count Any No ring bonds As drawn Simple ring Fusion Spiro or higher Unsaturation Unspecified Must be absent Must be present b b b a a a Xc Xc Xc X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X Atom Properties Substituents ISIS Mol Rxn Reaction Change May be anything Must be as specified X X X X

164 ISIS Mol Rxn ISIS Mol Rxn Reaction Stereo Dative f f f Any X X Double Xg X X Inversion X X Double Either X X X Retention X X Double Bold h h h Translation Aromatic X X X Equal Tautomeric i i i Broad Triple X X X Any Quadruple l l l Narrow Any X X X Abnormal Valence S/D X X X Not Allowed X X X D/A X X X Allowed X X X S/A X X X Bond Properties Topology Bond Type Unspecified X X X Single X X X Ring X X X Dashed X d X Chain X X X Hashed d d d Reaction Center Wedged Hashed X X X Unspecified X X Bold X e e Center X X Wedged X X X Make/Break X X Wavy X X X Change X X Hollow Wedged e e e Make&Change X X Chem & Bio Draw

165 Not Center Xj Xj Xj X Xko Xko Xko Xk Xk Xk X Xm n n p p p X X X 3D ISIS Mol Rxn X X X a b c 5 6 d e f g ISIS / h I S/D j M X Q A k 5 l m RG n o 5 p

166 11 Chem & Bio Draw 12.0 Chem & Bio Draw 12.0 & Chem & Bio Draw 12.0 & & & Chem & Bio Draw 12.0 Copy As SMILES SLN InChI Chem & Bio Draw PostScript Chem & Bio Draw PostScript (Macintosh ) 1 SMILES 1 SMILES NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 SMIRKS Copy As SMILES SMIRKS SMIRKS Paste Special SMILES SMILES SMILES Edit Copy As SMILES Chem & Bio Draw

167 SMILES 11.1 SMILES SMILES SMILES SMILES SMILES Chem & Bio Draw 12.0 SMILES SMILES Chem & Bio Draw 12.0 Atom Properties Aromatic SMILES 11.2 SMILES SMILES SMILES SMILES 1. SMILES SMILES Ctrl+C 2. Chem & Bio Draw 12.0 Edit Paste Special SMILES SLN SLN TRIPOS SLN Edit Copy As SLN SLN 11.3 SLN InChI Chem & Bio Draw 12.0 IUPAC International Chemical Identifier (InChI ) * InChI Copy As InChI InChI & & & *. InChI International Union of Pure and Applied Chemistry Chem & Bio Draw 12.0 InChI IUPAC

168 Chem & Bio Draw 12.0 (Macintosh ) (Windows ) Chem & Bio Draw & & 1 Chem & Bio Draw 12.0 ( ) 1.0 cm 200% 2.0 cm 1.7 cm cm / Chem & Bio Draw 12.0 Settings 1.0 cm 2.0 cm 12 (2.0 cm/1.0 cm) x 12 = 24 Document Settings ( 20 ) Chem & Bio Draw 12.0 Change Settings Change Settings Chem & Bio Draw

169 Don t Change Settings NOTE: 3.0 ChemDraw Unknown (Macintosh ) Chem & Bio Draw 12.0 Edit Graphic Object (EGO) Chem & Bio Draw 12.0 EGO Chem & Bio Draw 12.0 (Windows ) Chem & Bio Draw 12.0 Windows Object Linking and Embedding (OLE) Chem & Bio Draw 12.0 OLE OLE OLE & Chem & Bio Draw 12.0 OLE 6.0 Microsoft Word (Windows ) Word Edit CS ChemDraw Drawing Object Word Chem & Bio Draw 12.0 Word Word NOTE: Microsoft Word 5.0 EGO PostScript (Macintosh ) Chem & Bio Draw 12.0 PostScript PostScript 2 Include PostScript Include ChemDraw Laser Prep ( ) PostScript PostScript PostScript 1. File Preferences 2. Include PostScript Include ChemDraw LaserPrep Preferences Include PostScript Include ChemDraw Laser Prep PostScript ChemDraw Laser Prep Chem & Bio Draw

170 PostScript Include PostScript Chem & Bio Draw 12.0 QuickDraw 150 NOTE: PostScript Preferences General Include PostScript Include ChemDraw Laser Prep Chem & Bio Draw 12.0 Chem & Bio Draw File Save As 2. Save As a. Go To ChemDraw Items ChemDraw Items b. c. OK Save Chem & Bio Draw 12.0 Connection Table MSI MolFile SMD NOTE: Chem & Bio Draw 12.0 Options Text Options ChemDraw XML CML Connection Table ISIS/TGF ISIS/Reactions MDL MolFile Accelrys MolFile SMD Chem & Bio Draw 12.0 OLE Chem & Bio Draw Edit Insert File 2. Open 3. Open Chem & Bio Draw

171 1. Edit Insert Object 2. Insert Object Create from File 3. OK NOTE: All files Chem & Bio Draw 12.0 (TXT ) 1. Edit Insert Object 1. Create New 2. Object Type 3. OK ISIS ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 R- ISIS/Sketch Chem & Bio Draw 12.0 MDL SGroup MDL SGroup SGroup Object Attach Data Attach Data 3. OK NOTE: Chem & Bio Draw 12.0 Chem & Bio Draw 12.0 MDL Chem & Bio Draw 12.0 MDL 4. Chem & Bio Draw Select Linked Objects Position ObjectTags NOTE: MDL WMF PICT EPS TIFF GIF BMP PNG 2 ( )

172 Chem & Bio Draw 12.0 Save As Chem & Bio Draw ChemDraw (CDX) ChemDraw XML (CDXML) ChemDraw 3.5 (CHM) ChemDraw 2.0 and ChemDraw 2.1 (CHM) ChemDraw Template (CTP) a ChemDraw Template Style Sheet (CTS) a ChemDraw Stationary Pads/ Style Sheets (CDS) Connection Table (CT) a Chemical Markup Language (CML)a Bitmap (BMP) Encapsulated PostScript (Macintosh ) PostScript (EPS) (Windows ) Graphic Image Format (GIF) ISIS (SKC, TGF, RXN) a JCAMP (JDX, DX) a JPEG (JPG, JPEG) MDL V3000 MolFile (MOL) MDL MolFile (MOL) a MDL RGFile (RGF) a (Macintosh)Accelrys MolFile (MSM) PICT (Macintosh ) Portable Network Graphics (PNG) Standard Molecular Data (SMD) a Structure-Data file (SD) a Galactic Industries (SPC) a Windows Metafile (EMF, WMF) TIFF file (TIF) a ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 Macintosh Windows Chem & Bio Draw 12.0 Chem & Bio Draw

173 Macintosh Windows Macintosh Chem & Bio Draw 12.0 Windows Windows Macintosh Windows Chem & Bio Draw 12.0 Macintosh Macintosh Windows Windows Macintosh ChemDraw.cdx x ChemDraw 3.x.chm ChemDraw (.cdx) 3.5.x 4.0 ChemDraw 3.x (.chm) 3.5.x = 3.x ChemDraw.chm

174 A Chem & Bio Draw 12.0 Preferences Document Settings Preferences Settings Document Settings Chem & Bio Draw ( ) Chem & Bio Draw Classic I/ Draw 1. File Preferences General 2. Theme 3. OK 4. (Macintosh ) Chem & Bio Draw 12.0 I/Draw I/Draw 2 ( ) I/Draw Styles.cds I/Draw File Preferences I/Draw Preferences Chem & Bio Draw Preferences File Preferences 2. Use Defaults Open 1. File Preferences Preferences 2. Directories 3. Use Documents Location Open 1. File Preferences Preferences 2. Open/Save 3. Opening Files Use Default File Format Chem & Bio Draw

175 1. File Preferences Preferences 2. Open/Save 3. Opening Files Chem & Bio Draw File Preferences Preferences 2. Open/Save 3. Autosave Every ( ) 1. File Preferences Preferences 2. Open/Save 3. Saving Files Use Default File Format Enter Return Alt+Enter Option+Return 1. File Preferences : Macintosh OS X ChemDraw Preferences 2. Building/Display 3. OK Alt+Enter Option+ Return Alt+Enter Option+ Return (Macintosh) TrueType 1. File Preferences 2. Use Bitmap Fonts When Available TrueType Use Bitmap Fonts When Available / A

176 1. File Preferences 2. General ChemDraw Items ChemDraw Items ChemOffice 2010 Windows XP C: Documents and Settings All Users ApplicationData CambridgeSoft ChemOffice2010 ChemDraw Windows Vista C: Program Data CambridgeSoft ChemOffice2010 ChemDraw Macintosh ChemDraw Items Chem & Bio Draw 12.0 ChemDraw Items 1. File Preferences Preferences 2. Directories 3. Add New OK 4. Move Up Move Down 5. Remove Default Paths Chem & Bio Draw 12.0 ChemDraw Items C: Documents and Settings All Users Application Data CambridgeSoft ChemOffice2010 ChemDraw ChemDraw Items File Open Templates 1 XML XML Toolbars Toolbars.xsd ( ) XML Toolbars xml xml xml XML xml xml Chem & BioDraw Chem & Bio Draw

177 XML Erase ( ) NOTE: png / Document Settings Chem & Bio Draw 12.0 (Windows) (Macintosh) Chem & Bio Draw File Preferences (Macintosh: ChemDraw) 2. Open/Save Browse ( ) 3. Opening Any Style Sheet(Stationery Pad) Changes Default 4. OK File New Chem & Bio Draw 12.0 CDS CDS ChemDraw Items (File ) Open Templates 142 A

178 1. File Save As 2. (OS X ) CD Style Sheet (cds) ChemDraw Stationery pad 3. ChemDraw Item Go To ChemDraw Items 4. Save File Apply Document Settings from NOTE: File Open Style Sheets 1. File Apply Document Settings from Other Select document 2. / 3. Open Object Apply Object Settings from 3. No Yes File Document Settings Drawing Object Settings File Apply Document Settings from Chain Angle Clean Up Structure (1 179 ) Bond Spacing (1 100%) Fixed Length Clean Up Structure Chem & Bio Draw

179 13 57 Bold Width 1.5 Line Width Margin Width 16 Hash Spacing Units Object Settings Atom and Bond Indicators File Document Settings 2. Drawing 3. OK Chem & Bio Draw File Document Settings 2. Atom Labels 3. Show Labels On Terminal Carbons Object Object Settings 3. OK Analysis Chemical Properties Molecular Weight MW Analysis Chemical Properties 1. File Document Settings 2. Auto-update 3. Analysis 4. Label 5. Chemical Properties Automatically update upon chemistry changes 7. OK 144 A

180 ( ) ( ) ( ) Document Settings Object Settings Text 1. File Document Settings 2. Document Settings Captions Atom Labels OK 5. Normal Superscript 25% Subscript 25% Formula 1 1 Text Style 3 Automatic Variable ( ) Fixed Object Settings Object Settings Object Object Settings Object Settings Object Settings Captions 1 4 Flush Left Centered Flush Right Justified Centered ( ) Flush Left ( ) Flush Right ( ) Stacked Above ( ) Automatic ( ) Chem & Bio Draw

181 C5 NOTE: Stacked Above ( ) Alt+Enter Option+Return 1 CH 3 C5 NCH 3 H 3 CN CH 3 N CH 3 C1 2 3 C4 2 3 A.1 A) B) C) D) Chem & Bio Draw 12.0 N- NCH 3 NC H 3 3 C3 Text 146 A

182 1. File Document Settings 2. Document Settings Captions Atom Labels OK (Windows) (Macintosh) Text Font Style Size Text 1 Text Macintosh PostScript 1. File Document Settings 2. Document Settings Hdr/ Ftr 3. Fractional Widths 1. File Document Settings Document settings 2. Drawing Chem & Bio Draw

183 3. Margin Width 4. OK XML ChemDraw Items CS ChemDraw Hotkeys.xml CSChemDraw Hotkeys.dtd Enter return Delete Backspace NOTE: 35mm 1600 Chem & Bio Draw 12.0 : : 1. File Document Settings Colors 2. Background Color Foreground Color 3. OK NOTE: 148 A

184 (Macintosh ) 1. Color Define Custom Colors NOTE: Color 1. File Document Settings Document settings 2. Colors 3. (Background Foreground) Other Color 4. Basic Colors Custom Colors 5. OK Color A.2 A) Color refiner B) Luminosity 2. Color Refiner 1 3. Luminosity 4. RGB 5. Add to Custom Colors 6. OK Macintosh 1. File Document Settings Document settings 2. Colors Chem & Bio Draw

185 3. New Color A.3 Macintosh Color Picker 4. 1 Macintosh 5. OK Color Color 1. Color New Color Set Other Color Color Picker RGB 4. OK Other Colors Color Remove Color ( ) 133 Print Background Color 1. File Preferences 2. Print Background Color 3. OK Macintosh Chem & Bio Draw 12.0 QuickDraw PostScript Chem & Bio Draw 12.0 PostScript ChemDraw LaserPrep Macintosh / 150 A

186 PostScript Include ChemDraw LaserPrep Include PostScript PostScript PostScript PostScript Postcript Chem & Bio Draw 12.0 PostScript PostScript ChemDraw Laser Prep 2 ChemDraw Laser Prep Chem & Bio Draw 12.0 PostScript Include PostScript PostScript ChemDraw 1. File Preferences 2. Include PostScript 3. OK Include PostScript PostScript & Include PostScript Include ChemDraw Laser Prep Include ChemDraw Laser Prep Chem & Bio Draw 12.0 Chem & Bio Draw 12.0 PostScript Include ChemDraw Laser Prep 1. File Preferences 2. Include ChemDraw Laser Prep 3. OK Include ChemDraw Laser Prep Include PostScript Chem & Bio Draw 12.0 Chem & Bio Draw 12.0 NOTE: Macintosh Page Setup Drawing Text Settings Color Palette 3. File Save As 4. Save As a. Chem & Bio Draw 12.0 Style Sheet Stationery Pad b. c. ChemDraw Items 5. OK Save Chem & Bio Draw

187 ACS Document 1996 :14.4 pt :2 pt : 0.6 pt : 1.6 pt : 2.5 pt ( ): 120 ( %): 18 (Win/Mac): / : 10 pt (Win/Mac): / : 10 pt ( x ): 540 pt x 720 pt : US Letter (%): 100 Adv.Synth Catal. : 17 pt : 2 pt : 1 pt : 1.6 pt : 2.5 pt ( ): 120 ( %): 18 (Win/Mac): / : 10 pt (Win/Mac): / : 12 pt ( x ): 540 pt x 720 pt : US Letter (%): A

188 J.Chin. Chem. Soc. : 18 pt : 2.5 pt : 1 pt : 2 pt : 2.5 pt ( ): 120 ( %): 20 (Win/Mac): / : 12 pt (Win/Mac): / : 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 ( %): 18 (Win/Mac): Times New Roman/Times : 10 pt (Win/Mac): Times New Roman/Times : 10 pt ( x ): 8.5 cm x 25.4 cm (1 ); 17 cm x 25.4 cm (2 ) : US Letter (%): 100 Chem & Bio Draw

189 New Document : 30 pt : 2 pt : 1 pt : 2 pt : 2.7 pt ( ): 120 ( %): 12 (Win/Mac): / : 10 pt (Win/Mac): / : 12 pt ( x ): cm x cm : US Letter A4 ( ) (%): 100 New Slide : 30 pt : 4 pt : 1.6 pt : 2 pt : 2.7 pt ( ): 120 ( %): 15 (Win/Mac): / : 12 pt (Win/Mac): / : 16 pt ( x ): cm x cm : US Letter (%): A

190 Phytomedicine : 20 pt : 1.33 pt : 1 pt : 1.25 pt : 3 pt ( ): 120 ( %): 8 (Win/Mac): / : 12 pt (Win/Mac): / : 12 pt ( x ): 540 pt x 720 pt : US Letter (%): 100 RSC : 0.43 cm : cm : cm : cm : cm ( ): 120 ( %): 20 (Win/Mac): / : 9 pt (Win/Mac): / : 9 pt ( x ): 8.9 cm x 25.4 cm (1 ); 19 cm x 27.7 cm : US Letter (%): 100 Chem & Bio Draw

191 Science of Synthesis ; : 17 pt : 2 pt : 0.8 pt : 2.25 pt : 2.5 pt ( ): 120 ( %): 18 (Win/Mac): / : 10 pt (Win/Mac): / : 10 pt ( x ): cm x cm : A4 (%): 100 Synthesis Synlett : 17 pt : 2 pt : 0.8 pt : 1.3 pt : 2.5 pt ( ): 120 ( %): 18 (Win/Mac): / : 10 pt (Win/Mac): / : 10 pt ( x ): 12 cm x 26.7 cm : A4 (%): A

192 Verlag Helvetica Chimica Acta : 17 pt : 2.9 pt : 0.54 pt : 2 pt : 2 pt ( ): 120 ( %): 14 (Win/Mac): / : 10 pt (Win/Mac): / : 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 (Win/Mac): / : 12 pt (Win/Mac): / : 12 pt ( x ): x : A4 (%): 100 Chem & Bio Draw

193 158 A

194 B Document Settings Page Setup View (Actual Size Show Document Magnify Reduce) ( ) Windows: Macintosh: File Document Settings Document settings 2. Layout Pages 3. Document Size Page Setup Margin Preferences OK Chem & Bio Draw 12.0 Chem & Bio Draw

195 1. File Document Settings 2. Layout Poster 3. Height Width Page Overlap 4. (Print Registration Marks) OK 1 1. File Document Settings 2. Hdr/Ftr Text &f &p &d &t 6. &c &r ( ) &l File Page Setup Paper Orientation Portrait Landscape Margins 0.5 Printer Print Options Chem & Bio Draw File Page Setup 2. OK 3. File Print 4. Print OK Windows Finder File Print Chem & Bio Draw 12.0 Print 3. Print OK Select Printer Print to File.prn 160 B

196 Find Printer Select Printer Page Range Print Options Selection Number of copies 1 (25 400%) (%) / 35mm 35 mm 35 mm 2:3 7 x x mm 1. File Preferences 2. Building/Display 3. Show 35mm Slide Boundary Guides 4. OK Page Setup 2 35 mm View Magnify Reduce Magnification 1% 999% 1. NOTE: 2. View Magnify F7 Chem & Bio Draw

197 View Actual Size 1. NOTE: 2. View Reduce Show Document View Show Document Magnify Reduce Windows Macintosh Other OK File Preferences General View Show Rulers B.4 : A) B) 2 2 View Show Crosshair 162 B

198 1. 2. X Y Shift pt Alt (Windows) Option (Macintosh) Chem & Bio Draw

199 164 B

200 C Chem & Bio Draw 12.0 Chem & Bio Draw 12.0 Chem & Bio Draw 12.0 Chem & Bio Draw 12.0 AcOo-C 6 H 4 COOH ( ) Chem & Bio Draw 12.0 CH3COO Chem & Bio Draw 12.0 Chem & Bio Draw 12.0 Chem & Bio Draw C.5 Chem & Bio Draw

201 Chem & Bio Draw ( ) 2 ( ) N-O 1 / / +*/ Chem & Bio Draw 12.0 (OCH 3 H 3 CO ) Isotopes Table 166 C

202 1 ( ) ( ) MeOH H 2 O Chem & Bio Draw 12.0 CH 3 COCH 2 CH 3 MeOH C 6 H Chem & Bio Draw 12.0 C 6 H 6 (C 2 H 6 H 2 SO 4 ) (CH 3 CH 3 HOSO 2 OH) Expand Label Chem & Bio Draw 12.0 Chem & Bio Draw

203 . Analyze Structure CRC Press, Inc Isotopes Table Ph Ph Ph C H- H- H- H- C O 168 C

204 Cp 2 TiCl Cl Cl Ti Atom Properties Abnormal Valence Allowed Structure Add Multi-Center Attachment 3 - -C 5 H 5 Mn(CO) OC Mn CO CO Cahn-Ingold-Prelog Cahn-Ingold-Prelog (CIP) * CIP M - Fe *. R.S. Cahn C.K. Ingold V. Prelog Specification of Molecular ChiralityAngew. Chem., Int. Ed. Engl. 1966, 5, (errata: 1966, 5, 511); Angew. Chem. 1966, 78, V. Prelog G. Helmchen Basic Principals of the CIP-System and Proposals for a RevisionAngew. Chem. 1982, 94, ; Angew. Chem. Int. Ed. Engl. 1982, 21, P. Mata A.M. Lobo C. Marshall A.P. Johnson The CIP Sequence Rules: Analysis and Proposal for a Revision Tetrahedron:Asymmetry. 1993, 4, Chem & Bio Draw

205 R S Chem & Bio Draw Z E 3 R 3 S r s C.6 Absolute C.7 Relative 170 C

206 IUPAC 2 C.8 Racemic 117 NOTE: ChemBioDraw Ultra 12.0 ChemDraw Ultra 12.0 ChemDraw Pro 12.0 Graphic Representations (Chemical Formulae) of Macromolecules (Recommendations 1994) Pure Appl. Chem., 66, (1994). Source-Based Nomenclature for Copolymers (Recommendations 1985) Pure Appl. Chem., 57, (1985). PurpleBook-C7.pdf Basic Definitions of Terms Relating to Polymers (1974) Pure Appl. Chem., 40, (1974) jenkins/index.html There are too many bonds to this unlabeled Carbon. An atom in this label has an invalid valence. ChemDraw can t interpret this label Substituents Free Sites Up to Exactly 2 Substituents: Up To 3 Substituents: Exactly 3 Substituents: Free Sites 1 3 Isotopes Table Chem & Bio Draw

207 Parentheses don t match. This label has conflicting or unassignable charges. Formula cannot be computed for queries. Text not in Formula style won t be interpreted. This named alternative group contains no attachment point. This named alternative group contains fragments with inconsistent valences. This named alternative group contains no fragment. Part of a molecule is outside of the alternative group definition. This isolated bond is probably not intended to have chemical significance. The atom is very close to another atom or bond. The stereocenter has no stereobonds specified. There is a valence and charge error somewhere in this aromatic system. C 2 H 6 Show Stereochemistry 1 ( ) 172 C

208 The stereocenter has conflicting or ambiguous stereobonds specified. This label has an unrecognized isotopic mass. ( ) 4 Show Stereochemistry 24 CH 3 Chem & Bio Draw

209 174 C

210 D 100 NOTE: ChemBioDraw Ultra ChemDraw Ultra ChemDraw Pro LogP LogP logp logp logp logp 0.83 logp cm 3 /mol cm 3 /mol CLogP CMR Medicinal Chemistry Project BioByte LogP Chem & Bio Draw

211 LogP NOTE: CLog P CMR ChemBioDraw Ultra ChemDraw Ultra TPSA ( ) PSA ( ) 3D Chem & Bio Draw * 2 Joback Stein Joback 1atm Joback *. Ertl, P., Rohde, B., and Selzer, P., Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment Based Contributions and Its Application to the Prediction of Drug Transport Properties.J.Med. Chem.43: D

212 E ChemNMR NOTE: ChemNMR ChemBioDraw Ultra ChemDraw Ultra ChemNMR ChemNMR ChemNMR ChemNMR ChemNMR 1H NMR Shift C NMR Shift 4000 ( / ) ( / ) ChemNMR H D He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Nep Pu Am Cm Bk Cf Es Fm Md No Lr 1H NMR ppm CH x - 90% 13C NMR ppm 2.8 ppm 95 NMR Chem & Bio Draw 12.0 NMR Furst, A.; Pretsch, E. Anal. Chim. Acta 1990, 229, 17. Pretsch, E.; Furst, A.; Badertscher M.; Burgin, R.; Munk, M. E.J. Chem. Inf. Comp. Sci. 1992, 32, Burgin Schaller, R.; Pretsch, E. Anal. Chim. Acta 1994, 290, 295. Burgin Schaller, R.; Arnold, C.; Pretsch, E. Anal. Chim. Acta 1995, 312, Burgin Schaller, R.; Munk, M. E.; Pretsch, E. J. Chem. Inf. Comput. Sci.1996, 36, Chem & Bio Draw

213 178 ChemNMR E

214 F (FAQ) 1. Chem & Bio Draw 12.0 Readme 2. Chem & Bio Draw CS Software Problem Report Form Report Form : : support@cambridgesoft.com Windows Chem & Bio Draw 12.0 Macintosh Chem & Bio Draw Chem & Bio Draw 12.0 CambridgeSoft Web CambridgeSoft 3. Services My Downloads Windows Chem & Bio Draw Windows Help About Macintosh Chem & Bio Draw 12.0 Macintosh Apple About CS ChemDraw Chem & Bio Draw

215 180 F

216 G CambridgeSoft Web CambridgeSoft Web ACX Chem & Bio Draw Online Chem & Bio Office 2009 CambridgeSoft Web ( ) CambridgeSoft Chem & Bio Office 12.0 ( ) ChemFinder.com ChemACX.com ChemClub.com ChemNews Online Register Online CambridgeSoft Professional Services Online CambridgeSoft CambridgeSoft Manuals Online Browse CambridgeSoft Documentation Desktop Manuals Web CambridgeSoft PDF NOTE: CambridgeSoft Online Browse CambridgeSoft Technical Support CambridgeSoft Professional Services CambridgeSoft Knowledge Base Q&A FAQ Desktop Support 1. Online Browse CambridgeSoft Technical Support Professional Services Web 2. Desktop Support ACX.com ChemACX (Available Chemicals Exchange) Web Chem & Bio Draw

217 Chem & Bio Draw 12.0 ChemACX.com 1. Chem & Bio Draw Online Find Suppliers on ChemACX.com ChemACX.Com ChemACX Web ChemOffice Enterprise Workgroup & Databases ACX ACX Chem & Bio Draw 12.0 ACX ACX ACX ACX ACX 1. Online Find Structure from ACX Number Find Structure from ACX number 2. ACX 3. OK 1. Online Find Structure from Name at ChemACX.com OK ACX 1. ACX Online Find ACX Numbers from Structure Find ACX Numbers from Structure ACX Chem3D ActiveX /DesktopSupport/Documentation/Chem3DControl/ SciStore.com SciStore SciStore CambridgeSoft.com CambridgeSoft Online Browse CambridgeSoft.com CambridgeSoft Web CambridgeSoft.Com ChemNews.Com ChemOffice SDK ChemOffice Software Developer s Kit (SDK) ChemOffice SDK Online Browse ChemOffice SDK ChemOffice SDK Application Programming Interfaces (API) 182 CambridgeSoft Web G

218 H 2 NOTE: 3 tert- 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 TMS t A a F f Ph P 4 Ac A 5 H h C Na X Cl O COOCH3 c N x C l o E Chem & Bio Draw

219 D d H OTs T CH2OH 6 Et e / ( )? h P B p B. ( ) ( ) 1 d 2 y 3 l Atom Properties / ( )? 4 c Choose Nickname = ( ) b r w <Enter> <Backspace> <Delete> <Space> f 184 H

220 File ( ) Edit ( ) Cut ( ) Ctrl+X Create a new document ( ) Open a document ( ) Ctrl+N Ctrl+O Copy ( ) Paste ( ) Select all ( ) Undo ( ) Redo ( ) Ctrl+C Ctrl+V Ctrl+A Ctrl+Z Shift+Ctrl+Z Save a document ( ) Ctrl+S Repeat last command () Ctrl+Y Save a document as... ( ) Shift+Ctrl+S Clear ( ) View ( ) Delete Print a document ( ) Ctrl+P Page setup ( ) Shift+Ctrl+P Actual size ( ) F5 Close a document () Exit Chem & Bio Draw (Chem & Bio Draw ) Ctrl+W Alt+F4 Magnify ( ) Reduce ( ) Fit to window ( ) F7 F8 F6 Toggle ruler ( ) F11 Toggle crosshair ( ) Ctrl+H Chem & Bio Draw

221 Object ( ) Toggle fixed length ( ) Toggle fixed angles ( ) Ctrl+L Ctrl+E Rotate... ( ) (Rotate Objects ) Scale... ( ) (Scale Objects ) Ctrl+R Ctrl+K Select multiple objects ( ) Shift+ ( 3 ) Structure ( ) Group selected objects ( ) Ungroup objects ( ) Join selected objects ( ) Bring to front ( ) Send to back ( ) Flip horizontal ( ) Flip vertical ( ) Rotate 180 horizontal ( 180 ) Rotate 180 vertical ( 180 ) Ctrl+G Shift+Ctrl+G Ctrl+J F2 F3 Shift+Ctrl+H Shift+Ctrl+V Alt+Shift+Ctrl+H Alt+Shift+Ctrl+V Clean up structure ( ) Convert name to structure ( ) Convert structure to name ( ) Text ( ) Flush left ( ) Center ( ) Flush right ( ) Justified ( ) Automatic justification ( ) Plain ( ) Bold ( ) Shift+Ctrl+K Shift+Ctrl+N Alt+Ctrl+N Shift+Ctrl+L Shift+Ctrl+C Shift+Ctrl+R Shift+Ctrl+J Shift+Ctrl+M Ctrl+ Ctrl+B 186 H

222 Italic ( ) Underline ( ) Formula ( ) Subscript selected character, or next character typed ( ) Superscript selected character, or next character typed ( ) Adds a degree sign ( ) ( ( ) ) Drawing ( ) Ctrl+I Ctrl+U Ctrl+F F9 ( ) F10 ( ) Alt+248 ( ) Distort (limit resize to X or Y axis) ( (X Y )) Toggle the Lasso and the previous drawing tool ( ) Change direction of a chain ( ) Change orientation of double bonds ( ) Create resonance delocalized ring ( ) Remove a curve segment ( ) Shift+ ( ) Ctrl+Alt+Tab Ctrl+ ( ) Shift+ ( ) Ctrl+ ( ) Alt+Shift+ ( ) Copy a selected object ( ) Copy a selected object (constrained to X and Y axes) ( (X Y )) Ctrl+ Shift+Ctrl+ Chem & Bio Draw

223 Ac-Me 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 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-Xyl 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 188 H

224 MEM-Xyl 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 Chem & Bio Draw

225 190 H

226 13 C 1 H mm 161 3D 127 A Abnormal Valence 113 ACX 182 Adv. Synth.Catal. 152 Analysis 77 Apply Document Settings 143 B Balaban 103 BioDraw 9 DNA 35 ( ) 34 ( ) BioDraw BioDraw 1, 33 Bold width 144 C Cahn-Ingold-Prelog 169 CambridgeSoft Web 182 CambridgeSoft.com 182 CDX 10 Character Map 10 Chem & Bio Draw SDK 72 Chem 3D 71, 72 Chem 3D 72 ChemBioFinder 77 ChemClub.com 181 ChemDraw ChemDraw Items Isotopes Table ChemDraw laser prep 150 ChemDraw/Excel Get ChemDraw List 94 SDFile SMILES ChemDraw/Excel 93 ChemDraw/Excel 94 ChemFinder.com 182 ChemNews.Com 182 ChemNMR NMR , 87 ChemNMR 87 ChemNMR 87 ChemNMR 5 ChemOffice SDK 182 ChemProp 176 ChemScript 72 CLogP 82, 175 CMR 82 D DOS 87 dz2-81 d- 81 E Elemental Analysis Chem & Bio Draw

227 77 77 Exact Mass F FAQ Flatten 61 Flip Type 120 Formula Free Sites G G 120 H H- H- 168 I Implicit Hydrogens 110 InChI 131 InChI 132 Include ChemDraw LaserPrep 134 Info Integral 29 ISIS V Isotopes Table 113 Isotopes 113 Isotopic Abundance 113 J J. Mol. Mod. 153 Joback 176 L Line width 144 LogP 102, 175 M m/z 77 MakeChemNMRUserDB.exe 87 Margin Width 144 Margin width 144 Molecular Weight N Name=Struct NMRChemNMR 85 NMR 87 O OLE 134 Online CambridgeSoft 182 ChemOffice SDK 182 CS Chem3D 181 SciStore.com 181 SciStore.com , 182 P Periodic Table 10 Phytomedicine 155 PostScript PostScript (Macintosh )134 p- 80 Q QuickDraw R Reaction Center 116 Reaction Stereo 112 Rest H 125 Rf 84,

228 Ring Bond Count 111 RSC 155 RS 170 R 120 S Save 140 Science of Synthesis 156 SciStore.com 182 SDK Online 182 Show Crosshair 162 Show Document 159 Show Rulers 162 SLN SMILES SMIRKS 131 Struct=Name 5, 73, 75 Struct=Name 76 Structure 186 Subscript 145 Substituents 110 Superscript 145 SVG 1 Synthesis/Synlett 156 s- 80 T Text 186 TLC 84 TLC Rf 85 Rf Topology 115 TPSA ( ) 176 Translation ( ) 113 trna 3, 35 U Ungroup 29 Unsaturation 111 Unspecified 110 Up to 110 V V Verlag Helvetica Chimica Acta 157 View 185, 186 W Web (CambridgeSoft Web) 182 Wiener 105 Wiley Document 157 Windows Macintosh 138 Window , , , 148, 149 ChemDraw laser prep 150 PostScript 150 PostScript PostScript Chem & Bio Draw

229 , (CambridgeSoft Web ) 182 ChemDraw/Excel Check Structure D Align , Include ChemDraw LaserPrep 134 Include PostScript 134 Option + Tab 140 PostScript ChemDraw , 41 31,

230 CLogP 175 CMR 175 LogP 175 TPSA View ChemDraw , D , , 75, 76, 97, 114, 126, 131, 132, 133 Integral Chem & Bio Draw

231 Double Either Reaction Center 116 Topology , ChemDraw/Excel , Abnormal Valence 113 Implicit Hydrogens 110 Reaction Stereo 112 Ring Bond Count 111 Substituents 110 Unsaturation ,

232 PostScript , SLN Open 9 Save Delete SLN , (SDK Web ) , 46, / (X, Y, Z) Ctrl+Enter 140 Chem & Bio Draw

233 , Structure 186 Text , 7, ?100? , Bond Types Reaction Center 116 Topology Abnormal Valence 113 Implicit Hydrogens 110 Reaction Stereo 112 Ring Bond Count

234 Substituents 110 Unsaturation , C 1 H ( )41 2 ( )42 3 ( )44 4 ( )46 5 ( )49 6 ( )51 7 ( ) D 127 ChemDraw/Excel BioDraw , 46, , SGroup Chem & Bio Draw

235 BioDraw 1, Adv. Synth.Catal. 152 J. Mol. Mod. 153 Phytomedicine 155 RSC 155 Science of Synthesis 156 Synthesis/Synlett 156 Verlag Helvetica Chimica Acta 157 Wiley Document Name=Struct

236 Font PostScript Macintosh (Macintosh) dz2-81 d- 81 Free Sites 112 p- 80 s Chem & Bio Draw

237 , 161, ChemDraw/Excel 93 CDX 10 MDL MolFile V , QuickDraw (CambridgeSoft) ChemDraw/Excel Flip Type , Web

238 , 13, , / C 1 H , A B ChemDraw/Excel Chem & Bio Draw

239 204

240 CambridgeSoft E-Notebook

241 CAMBRIDGESOFT Research, Discovery, Development, CambridgeSoft

242 Trials and Manufacturing 1986 CambridgeSoft CambridgeSoft Chem & Bio Draw Chem & Bio Office Enterprise Workgroup CambridgeSoft ChemDraw ChemOffice (1992 ) BioOffice (2004 ) ChemOffice Enterprise (1998 ) E-Notebook (2000 ) BioAssay (2001 ) CambridgeSoft

243 CAMBRIDGESOFT Chem & Bio Office fice E-Notebook Enterprise CombiChem Enterprise Workflow LIMS BioAssay & BioViz 21CFR11 Compliant SDMS BioSAR Enterprise 6 Chem & Bio Office Enterprise 8 E-Notebook Enterprise Workflow LIMS 14 Compliant DB 15 Oracle Cartridge 16 BioAssay Enterprise 16 BioDraw 17 BioSAR BioViz 18 Registration Enterprise 19 ChemBioFinder Enterprise

244 Registration Enterprise Inventory Enterprise ChemACX The Merck Index DocManager Enterprise GxP Sigma-Aldrich MSDS ChemBioFinder Gateway Oracle Cartridge SQL DB 18 Inventory Enterprise ChemDraw Chem3D 25 ChemFinder ChemInfo 26 BioDraw BioAssay BioViz 27 Inventory E-Notebook 28 ChemBioFinder Gateway 28 The Merck Index 29 ChemACX 30 31

245 ENTERPRISE Chem & Bio Office fice Enterprise Integrated Research, Discovery, Development, CambridgeSoft Chem & Bio Draw E-Notebook 21CFR11 ChemACX Inventory BioAssay BioViz BioSAR 2 CambridgeSoft Web 21CFR11 GMP / ChemOffice ChemOffice Enterprise Pro BioOffice Enterprise Ultra ChemBioOffice Enterprise Ultra ChemOffice Enterprise Std ChemOffice Workgroup Pro ChemBioOffice Workgroup Ultra E-Notebook Enterprise Workgroup BioAssay Enterprise Workgroup BioSAR Enterprise BioViz Desktop Registration Enterprise Inventory Enterprise Workgroup ChemACX ChemINDEX Oracle Cartridge SQL Server ChemFinder Ultra FAX info@jp.cambridgesoft.com WWW CambridgeSoft Coorporation 100 CambridgePark Drive Cambridge, Massachusetts USA ChemOffice ChemDraw BioOffice BioDraw ChemBioFinder CambridgeSoft 2009

246 WORKGROUP Workgroup oup Trials and Manufacturing WorkflowW Good Laboratory and Manufacturing Processes (GxP) Inventory E-Notebook Registration / () Web Chem & Bio Office Enterprise / ChemBioOffice Enterprise Ultra E-Notebook / BioAssay SAR BioSAR Registration System Inventory ChemACX ChemDraw ActiveX Oracle Cartridge Chem & Bio Office Workgroup Chem & Bio Office Workgroup Ultra Chem & Bio Office Workgroup Ultra E-Notebook / BioAssay BioViz Inventory ChemACX SQL Server E-Notebook BioAssay Registration BioAssay Inventory ChemACX BioViz & BioSAR Workflow LIMS DocManager DrugDeg E-Notebook E-Notebook Registration BioAssay & BioSAR BioAssay & DrugDeg E-Notebook & Inventory FAX info@jp.cambridgesoft.com WWW CambridgeSoft Coorporation 100 CambridgePark Drive Cambridge, Massachusetts USA ChemOffice ChemDraw BioOffice BioDraw ChemBioFinder CambridgeSoft 2009

247 E-Notebook E-Notebook s Flexible Architecture E-Notebook E-Notebook LIMS E-Notebook 21 CFR Part CFR GxP E-Notebook 1 E-Notebook CambridgeSoft E-Notebook E-Notebook Microsoft (Word Excel PowerPoint) E-Notebook E-Notebook Enterprise Oracle Oracle Cartridge 21CFR11 Part 11 () Enterprise ChemACX / Inventory E-Notebook 1 API E-Notebook CambridgeSoft Inventory Manager E-Notebook E-Notebook: FAX info@jp.cambridgesoft.com WWW CambridgeSoft Coorporation 100 CambridgePark Drive Cambridge, Massachusetts USA ChemOffice ChemDraw BioOffice BioDraw ChemBioFinder CambridgeSoft 2009

248 IP Protection and Regulatory Compliance CambridgeSoft E- Notebook Oracle GLP (Good Laboratory Practices) GMP (Good Manufacturing Processes) FDA 21 CFR Part 11 E-Notebook E-Notebook E-Notebook Enterprise / 21CFR Part CFR Chem & Bio Draw ChemACX Inventory Registration BioAssay BioSAR BioViz / E-Notebook Oracle DMPK LIMS21 CFR Part 11 GxP CambridgeSoft Enterprise E-Notebook E-Notebook E-Notebook E-Notebook 21CFR Part 11 GMP / / ( ) E-Notebook E-Notebook Good Laboratory and Manufacturing Processes (GxP) FAX info@jp.cambridgesoft.com WWW CambridgeSoft Coorporation 100 CambridgePark Drive Cambridge, Massachusetts USA ChemOffice ChemDraw BioOffice BioDraw ChemBioFinder CambridgeSoft 2009

249 Electronic Journal J and Record Keeping, (/ ) () () 3 E-Notebook 37 CFR CambridgeSoft E-Notebook Enterprise ChemACX Registration CombiChem E-Notebook CombiChem SD GLP (Good Laboratory Practices) GMP (Good Manufacturing Processes) FDA 21 CFR Part 11 E-Notebook E-Notebook E-Notebook PowerPoint FAX info@jp.cambridgesoft.com WWW CambridgeSoft Coorporation 100 CambridgePark Drive Cambridge, Massachusetts USA ChemOffice ChemDraw BioOffice BioDraw ChemBioFinder CambridgeSoft 2009

250 DMPK, Screening Biology, Microscopy E-Notebook E-Notebook DNA RNA Microsoft Word Excel E-Notebook E-Notebook DMPK LIMS21 CFR Part 11 GxP E-Notebook 1 CambridgeSoft BioAssay Microsoft Word Excel E-Notebook E- Notebook / CambridgeSoft E-Notebook BioAssay QC E-Notebook FAX info@jp.cambridgesoft.com WWW CambridgeSoft Coorporation 100 CambridgePark Drive Cambridge, Massachusetts USA ChemOffice ChemDraw BioOffice BioDraw ChemBioFinder CambridgeSoft 2009

251 Electronic Journal J and Record Keeping E-Notebook GxP 21 CFR Part 11 E-Notebook E-Notebook 'Day 3' 'Day 2' E-Notebook E-Notebook (DMPK: Drug Metabolism & Pharmacokinetics) DMPK E-Notebook Microsoft Excel E-Notebook CambridgeSoft BioAssay DMPK E-Notebook BioAssay Excel (DMPK) 1 E-Notebook E-Notebook ( ID) () () E-Notebook MS Word PDF E-Notebook Inventory Enterprise FAX info@jp.cambridgesoft.com WWW CambridgeSoft Coorporation 100 CambridgePark Drive Cambridge, Massachusetts USA ChemOffice ChemDraw BioOffice BioDraw ChemBioFinder CambridgeSoft 2009

252 Compliance Management and Sample TrackingT / E-Notebook E-Notebook (SOP: Standard Operating Procedure) E-Notebook Inventory GxP CambridgeSoft E-Notebook E- Notebook (Sample Lifecycle Management) GLP (Good Laboratory Practices) GMP (Good Manufacturing Processes) FDA 21 CFR Part 11 E-Notebook CambridgeSoft Inventory ( ) E- Notebook E-Notebook (CoC) E-Notebook E- Notebook ID E-Notebook ( E-Notebook ) (CoC) FDA 21 CFR Part FAX info@jp.cambridgesoft.com WWW CambridgeSoft Coorporation 100 CambridgePark Drive Cambridge, Massachusetts USA ChemOffice ChemDraw BioOffice BioDraw ChemBioFinder CambridgeSoft 2009

253 Workflow LIMS Visual LIMS, Lab Automation, Workflow LIMS CambridgeSoft Workflow LIMS / Workflow LIMS Workflow LIMS Workflow LIMS 1. (Workshop Configuration Editor) 2. (Workbench) 3. (Operations Manager) 4. ( ) ( ) 5. E-Notebook Workflow LIMS CambridgeSoft Workflow LIMS FAX info@jp.cambridgesoft.com WWW CambridgeSoft Coorporation 100 CambridgePark Drive Cambridge, Massachusetts USA ChemOffice ChemDraw BioOffice BioDraw ChemBioFinder CambridgeSoft 2009

254 Compliant DB Oracle Cartridge Compliant Storage and Chemical Data Management Compliant DB CambridgeSoft Compliant DB Compliant DB E-Notebook BioAssay Inventory CambridgeSoft Compliant DB 21 CFR Part 11 Compliant DB Web Complaint DB 21 CFR Part 11 Adobe PDF (BioAssay ) ( E-Notebook ) Compliant DB Inventory Enterprise GxP Oracle Cartridge Linux Solaris AIX Windows CambridgeSoft / Compliant DB Oracle Cartridge CambridgeSoft Oracle Cartridge ChemOffice Enterprise Oracle Oracle CambridgeSoft Oracle Cartridge Oracle Oracle Cartridge Oracle SQL CambridgeSoft Oracle Cartridge CDX CDXML MolFile MolFile v.3000 RXN SMILES ChemDraw ISIS Draw E-Notebook Inventory Registration Oracle Cartridge ( ) (name=struct) FAX info@jp.cambridgesoft.com WWW CambridgeSoft Coorporation 100 CambridgePark Drive Cambridge, Massachusetts USA ChemOffice ChemDraw BioOffice BioDraw ChemBioFinder CambridgeSoft 2009

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