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6 May 2024: university of cambridge. molecules. index of:. Notes. Interactive molecules using Jmol. SMILES strings from ChemDraw Pro. Canonical SMILES fromfrom cInChI version 1. MInChI is an experiment. Goodman Group, 2005-2024; privacy; last updated May 6, 2024

6 May 2024: university of cambridge. Consecutive reactions. Consecutive first step reversible reactions. A turns into B, with rate constant k. 1. , which turns into C, with rate constant k. 2. Now, B can turn back into A, with rate constant k. -1. Sorry, your

6 May 2024: university of cambridge. Solubility Challenge. Can You Predict Solubilities of Thirty-Two Molecules Using a Database of One Hundred Reliable Measurements? J. Chem. Inf. Modeling 2008, 48, 1289-1303. DOI: 10.1021/ci800058v. Antonio Llinàs, Robert C.

6 May 2024: university of cambridge. chemical database service. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Chemical Database Service at Daresbury.

6 May 2024: university of cambridge. chemistry in the USA. c2k - Chemistry in the USA. In the USA, a 'College' is usually an institution which does not prepare students for research degrees. USA. This index and the programs used to maintain it are developed in

6 May 2024: university of cambridge. Kinetic Resolution Calculation. Kinetic Resolution Calculation. Sorry, your web browser does not support java. The equations used by this applet were developed by H B Kagan. References are given in the paper: J M Goodman,

6 May 2024: university of cambridge. chemists in the academic world. Chemists in the Academic World. UK Universities. European Universities. USA Universities. Universities in the Rest of the World. The Java version is a single file of about 500 kB. It sometimes

6 May 2024: university of cambridge. chemical data. Chemical Data. This index and the programs used to maintain it are developed in the Goodman Group. All links checked: October 2019. Databases at Cambridge. Databases available from within the department of

6 May 2024: university of cambridge. Strecker Reaction. Mechanism of BINOL-Phosphoric Acid-Catalyzed Strecker Reaction of Benzyl Imines. L. Simon and J. M. Goodman J. Am. Chem. Soc. 2009. 131, asap. DOI:Building on the work reported in ja800793t we examined

6 May 2024: university of cambridge. jaguar. Jaguar may be used as an independent program, but it is easiest to set up calculations using the Maestro interface. Documentation as PDF files in the directory: /usr/glea/schrodinger/docs/jaguar4/pdf/. Helpful

6 May 2024: university of cambridge. Hantzsch Ester Hydrogenation. Theoretical Study of the Mechanism of Hantzsch Ester Hydrogenation of Imines Catalyzed by Chiral BINOL-Phosphoric Acids. L. Simón and J. M. Goodman J. Am. Chem. Soc. 2008, 130, 8741-8747. This

6 May 2024: university of cambridge. Genetic Algorithm Conformation Search (gacs). A detailed description of gacs and its applications have been published:. J. Chem. Inf. and Comp. Sci. (1998) N. Nair and J. M. Goodman, 1998, 38, 317-320. Goodman Group,

6 May 2024: university of cambridge. flip. The stereoinverting program 'flip' is available for downloading from this page. A full description of the program is available: J. Chem. Soc. Perkin II (1997) A. Bueno Saz and J. M. Goodman, 1201-1204. Please cite this

6 May 2024: university of cambridge. chng. The program 'chng' which mutates molecules is available for downloading from this page. A full description of the program is available: J. Chem. Soc. Perkin II (1997) A. G. Leach and J. M. Goodman, 1205-1208. Please

6 May 2024: university of cambridge. ACCA. This program combines. into a single executable, and adds many extra commands. Descriptions of some parts of Acca have been published:. J. Chem. Soc. Perkin II (1997) A. Bueno Saz and J. M. Goodman, 1201-1204. J. Chem.

6 May 2024: If two people draw cyclohexane and minimise it, one might get a chair conformation and the other a twist boat.

6 May 2024: university of cambridge. chemistry in the rest of the world. c2k - Chemistry in the Rest of the World. The Rest of the World. This index and the programs used to maintain it are developed in the Goodman Group. All links checked: October 2019. The

6 May 2024: university of cambridge. Eadfrith. The molecular display program Eadfrith is available for downloading from this page. Eadfrith is described in: J. Mol. Graph. 1996, 14, 59-61. J. M. Goodman. Please cite this reference if you use the program.

6 May 2024: university of cambridge. Molecular Weight Calculation. Sorry, your web browser does not support java. The data for atomic weights and isotope distributions can be examined using the periodic table applet. August 2006: modified to allow for the

6 May 2024: university of cambridge. Brønsted or Lewis Acid Activation? Mechanistic Insights into the Catalytic Asymmetric Allylboration of Ketones: Brønsted or Lewis Acid Activation? R. S. Paton, J. M. Goodman and S. C. Pellegrinet Org. Lett. 2009, 11,

6 May 2024: university of cambridge. printing. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Printing. To print out files, use an ethernet connected

6 May 2024: batq. List all jobs on the batch queues, including those submitted by other people (note.

6 May 2024: university of cambridge. InChIKey Collision. Two isomers of spongistatin: One InChIKey. InChIKey=. ICXJVZHDZFXYQC-RAZYNMGUSA-N. InChI=1S/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12

6 May 2024: university of cambridge. threonine. Threonine. Thr. T. SMILES. O[C@H](C)[C@](C(O)=O)([H])N. Canonical SMILES CC(O)C(N)C(=O)O. InChI. InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1. AuxInfo=1/1/N:9,4,3,5,2,1,6,7/E:(7,8)/it:im/rA

6 May 2024: university of cambridge. Molecular Formula. Sorry, your web browser does not support java. Enter a HRMS weight in the box, and click on. Find Formula. The search can be interrupted part way through, and the elements which have been fully

6 May 2024: university of cambridge. Thiourea catalysis. What is the mechanism of amine conjugate additions to pyrazole crotonate catalyzed by thiourea catalysts? L. Simon and J. M. Goodman, Org. Biomol. Chem. 2009, 7, 483-487. Related work on proton-transfer

6 May 2024: university of cambridge. Experimental Data Checker. > Sorry, your web browser does not support java. Experimental data checker: better information for organic chemists. S. E. Adams, J. M. Goodman, R. J. Kidd, A. D. McNaught, P. Murray-Rust, F. R.

6 May 2024: university of cambridge. Optical Rotation Calculation. Sorry, your web browser does not support java. Goodman Group, 2005-2024; privacy; last updated May 6, 2024.

6 May 2024: university of cambridge. maestro - building molecules. Maestro - Building Molecules. The Build panel for Maestro (Menu:. Project->Build. ) starts with the Fragments option displayed. Clicking on any of the fragments in the list and then clicking in

6 May 2024: university of cambridge. isoleucine. Isoleucine. Ile. I. SMILES. N[C@]([C@H](C)CC)([H])C(O)=O. Canonical SMILES CCC(C)C(N)C(=O)O. InChI. InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1. AuxInfo=1/1/N:6,7,5,3,2,8,1,9,10/E:(8

6 May 2024: university of cambridge. chemistry societies, online clubs and companies. c2k - Chemistry Societies. This index and the programs used to maintain it are developed in the Goodman Group. All links checked: October 2019. Learned Societies. June 2019).

6 May 2024: university of cambridge. Assignment of stereochemistry and structure using NMR and CP3. Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation. S. G. Smith and J. M. Goodman J. Org. Chem. 2009, 74, 4597-4607.

6 May 2024: university of cambridge. glycine. Glycine. Gly. G. Glycine is achiral. SMILES. NCC(O)=O. Canonical SMILES NCC(=O)O. InChI. InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5).

6 May 2024: university of cambridge. Exploration of the Accessible Chemical Space of Acyclic Alkanes. A problem that has long interested chemists has been to calculate the number of isomers for an alkane of any given carbon content. Whilst there appears to be

6 May 2024: university of cambridge. The Eyring Equation. The Eyring Equation applet. Sorry, your browser does not support Java. J. M. Goodman, P. D. Kirby, and L. O. Haustedt Tetrahedron Lett. 2000, 41, 9879-9882. Goodman Group, 2005-2024; privacy; last

6 May 2024: university of cambridge. protein data bank. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Protein Data Bank. Formerly the Brookhaven

6 May 2024: university of cambridge. conquest. In order to run Conquest, type:. cq. Conquest will generate a series of files beginning. searchname. (or whatever other filename you choose) with a number of extensions. This command will bring up the Conquest

6 May 2024: university of cambridge. using a local directory. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Using a local directory. The Silicon

6 May 2024: university of cambridge. introduction to the world wide web. The World Wide Web. You are running a program which allows you to access data from around the world. In the documents you will often see highlighted phrases or images. If you click on a

6 May 2024: university of cambridge. Rotavap Simulator. Rotavap Simulator. Sorry, your browser does not support Java. To use the applet, simply fill in all the boxes and press return or click the calculate button. To change between binary and ternary mixtures,

6 May 2024: university of cambridge. cysteine. Cysteine. Cys. C. SMILES. N[C@@H](CS)C(O)=O. Canonical SMILES NC(CS)C(=O)O. InChI. InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1. AuxInfo=1/1/N:3,2,5,1,6,7,4/E:(5,6)/it:im/rA:7nNCCSCOO/rB:s1;P2;s3;s2

6 May 2024: university of cambridge. Boltzmann Factors. Boltzmann Factors. Paul Kirby. Sorry, your browser does not support Java. Click on the graph to find the ratio expected for a particular energy difference. The temperature (in Kelvin) may be adjusted using

6 May 2024: university of cambridge. serine. Serine. Ser. S. SMILES. OC[C@](C(O)=O)([H])N. Canonical SMILES NC(CO)C(=O)O. InChI. InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1.

6 May 2024: university of cambridge. Ring-Opening Polymerization. The Mechanism of TBD-Catalyzed Ring-Opening Polymerization of Cyclic Esters. L. Simon and J. M. Goodman J. Org. Chem. 2007, 72, 9656-9662. We show that the proton-transfer process, Mechanism B

6 May 2024: university of cambridge. Accessible Chemical Space of Alkanes. Exploration of the Accessible Chemical Space of Acyclic Alkanes. R. S. Paton and J. M. Goodman J. Chem. Inf. Model. 2007, 47, 2124-2132. DOI: 10.1021/ci700246b. It is not possible to

6 May 2024: university of cambridge. rasmol notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Rasmol Notes. of Rasmol documentation is only

6 May 2024: university of cambridge. Conjugate Alkenylation of Enones. Theoretical Study of the Asymmetric Conjugate Alkenylation of Enones Catalyzed by Binaphthols. R. S. Paton, J. M. Goodman and S. C. Pellegrinet J. Org. Chem. 2008, 73, 5078-5089. DOI: 10.1021

6 May 2024: university of cambridge. Predicting Intrinsic Aqueous Solubility. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. D. S. Palmer, A. Llinas, I. Morao, G. M. Day, J. M. Goodman, R. C. Glen, and J. B. O. Mitchell Molecular

6 May 2024: university of cambridge. Concomitant Hydrate Polymorphism. Concomitant Hydrate Polymorphism in the Precipitation of Sparfloxacin from Aqueous Solution. A. Llinas, J. C. Burley, T. J. Prior, R. C. Glen and J. M. Goodman Cryst. Growth Des. 2008, 8, 114

6 May 2024: university of cambridge. valine. Valine. Val. V. SMILES. N[C@@](C(O)=O)([H])C(C)C. Canonical SMILES CC(C)C(N)C(=O)O. InChI. InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1.