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DEBG
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/debg.html18 Jul 2024: university of cambridge. DEBG. DEBG. DEBG. a. The. DEBG. command controls the amount of information being written to the. COMFL.log. file. Can only have one number for each. DEBG. command, but can have any number of DEBG lines. DEBG 1 Reading and -
metolachlor
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/metolachlor.html18 Jul 2024: university of cambridge. metolachlor. Alternate names aS,5S metolachlor. Notes Metolachlor is a pesticide which has a chiral centre and also shows axial chirality. The latter does no appear to have a big effect on its activity, but the S form is -
DBLE
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/dble.html18 Jul 2024: university of cambridge. DBLE. DBLE. DBLE a b c d. This command replaces an sp3 atom with an sp2 atom. The first number is the atom number of an sp3 carbon atom, which will be turned into an sp2 carbon atom. The second and third numbers (b and c) -
ROTA
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/rota.html18 Jul 2024: university of cambridge. ROTA. ROTA. ROTA a b theta. This command must be followed by two integers and a floating point number. The integers are atom numbers that define a torsion bond. This bond must not be cyclic, although the program does not -
cyclohexane (boat)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexaneboat.html18 Jul 2024: university of cambridge. cyclohexane (boat). SMILES. C1CCCCC1. Canonical SMILES. C1CCCCC1. InChI. InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2. -
FLTD
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/fltd.html18 Jul 2024: university of cambridge. FLTD. FLTD. FLTD a b c maxdist. This command filters out all structures for which the two atoms numbered a and b are either above or below a certain distance apart. The. FLTD. command must be followed by three integers and -
ADDA
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/adda.html18 Jul 2024: university of cambridge. ADDA. ADDA. ADDA a b c d. This command must be followed by four integers. The integers are atom numbers. A new atom, of type 3, will be added at the centre of the atoms listed, and at the end of the MacroModel data file. The -
FLIP
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/flip.html18 Jul 2024: university of cambridge. FLIP. FLIP. FLIP. a b c d e. FLIP. must be followed by five integers, defining how a chiral centre is to be changed. The first integer is the atom number of the centre to be inverted, the second and third are two atoms which -
SROT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/srot.html18 Jul 2024: university of cambridge. SROT. SROT. SROT a b c d theta. This command must be followed by four integers and a floating point number. The integers are atom numbers that define a torsion bond. This bond must not be cyclic, although the program does -
general chemistry journals
https://www-jmg.ch.cam.ac.uk/data/c2k/cj/general.html18 Jul 2024: university of cambridge. general chemistry journals. General. Chemicke Zvesti; published under the auspices of the Slovak Academy of Sciences, the Slovak Chemical Society and the Faculty of Chemistry, Tomas Bata University, Zlin). was Chemistry in -
MInChI
https://www-jmg.ch.cam.ac.uk/data/molecules/minchi.html18 Jul 2024: university of cambridge. MInChI. The name MInChI now refers to the Mixture InChI. This Java code generates MInChI from InChI and vice versa. It may be used under the terms of the Artistic License. import java.io.; / This class turns an InChI string -
DROT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/drot.html18 Jul 2024: university of cambridge. DROT. DROT. DROT a b c d theta1 theta2. This command does a crude conformation search, systematically twisting around two torsion angles. Twist a-b in increments of Theta1 and c-d in increments of Theta2 to create all -
Solubility Simulator
https://www-jmg.ch.cam.ac.uk/tools/magnus/solubility.html18 Jul 2024: university of cambridge. Solubility Simulator. Solubility Simulator. Sorry, your browser does not support Java. Enter values for either Si (intrinsic solubility) or Saq (aqueous solubility), for Ka (compulsory), and for either Kw or the temperature -
taxol
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/taxol.html18 Jul 2024: university of cambridge. taxol. SMILES. CC1=C([C@@H](OC(C)=O)C2=O)C(C)(C)[C@@]([C@@H](OC(C3=CC=CC=C3)=O)[C@@]4([H])[C@@]2(C)[C@@H](O)C[C@@H]5[C@@]4(OC(C)=O)CO5)(O)C[C@@H]1OC([C@H](O)[C@@H](NC(C6=CC=CC=C6)=O)C7=CC=CC=C7)=O. Canonical SMILES. -
index of names
https://www-jmg.ch.cam.ac.uk/data/molecules/nameindex.html18 Jul 2024: university of cambridge. index of names. Goodman Group, 2005-2024; privacy; last updated July 18, 2024. -
List of pictures
https://www-jmg.ch.cam.ac.uk/data/molecules/pictureindex.html18 Jul 2024: university of cambridge. List of pictures. Goodman Group, 2005-2024; privacy; last updated July 18, 2024. -
artemisinin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/artemisinin.html18 Jul 2024: university of cambridge. artemisinin. SMILES. C[C@@H]1CC[C@]2([H])[C@]34[C@@]1([H])CC[C@@](OO4)(C)O[C@H]3OC([C@@H]2C)=O. Canonical SMILES. CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C23OO4. InChI. InChI=1/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18 -
cyclohexa 1,3 diene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexa13diene.html18 Jul 2024: university of cambridge. cyclohexa 1,3 diene. SMILES. C1=CCCC=C1. Canonical SMILES. C1CC=CC=C1. InChI. InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2. -
cyclohexa 1,4 diene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexa14diene.html18 Jul 2024: university of cambridge. cyclohexa 1,4 diene. SMILES. C1C=CCC=C1. Canonical SMILES. C1C=CCC=C1. InChI. InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2. AuxInfo=1/0/N:2,3,1,4,6,5/E:(1,2,5,6)(3,4)/rA:6nCCCCCC/rB:s1;d2;s3;s4;s1d5;/rC:-.7145,.4125,0;-.7145,- -
c70
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c70.html18 Jul 2024: university of cambridge. c70. SMILES. -
cyclooctene (trans)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/transcyclooctene.html18 Jul 2024: university of cambridge. cyclooctene (trans). SMILES. C1=CCCCCCC/1. Canonical SMILES. C1CCCC=CCC1. InChI. InChI=1/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1+. AuxInfo=1/0/N:1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)/rA:8nCCCCCCCC/rB:d1;s1;s2;s3;s5;s4;s6s7 -
WRIT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/writ.html18 Jul 2024: university of cambridge. WRIT. WRIT. This command takes no arguments. It writes a structure to the output file in its current state. Every command file ends with an implicit. WRIT. , so there is no need to use this command unless the output file -
JOIN
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/join.html18 Jul 2024: university of cambridge. JOIN. JOIN. JOIN a b c d e f maxdist. The. JOIN. command must be followed by six integers and one floating point number. The command takes two C-H bonds, and turns them into a C-C bond, if the carbon atoms are separated by -
cycloctatetraene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cycloctatetraene.html18 Jul 2024: university of cambridge. cycloctatetraene. SMILES. C1=C/C=CC=C/C=C1. Canonical SMILES. C1=CC=CC=CC=C1. InChI. InChI=1/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-. -
methylcyclohexane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/methylcyclohexane.html18 Jul 2024: university of cambridge. methylcyclohexane. SMILES. CC1CCCCC1. Canonical SMILES. CC1CCCCC1. InChI. InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3. -
dracorubin
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/dracorubin.html18 Jul 2024: university of cambridge. dracorubin. SMILES. O=C1C(C)=C2C(C(O3)=C1)=C(C(C(O[C@H]([C@@]4=CC=CC=C4)CC5)=C5C(OC)=C6)=C6O2)C=C3C7=CC=CC=C7. Canonical SMILES. COc1cc2oc3c(C)c(=O)cc4oc(cc(c2c5OC(CCc15)c6ccccc6)c43)c7ccccc7. InChI. InChI=1/C32H24O5/c1-18-23 -
chemistry in europe
https://www-jmg.ch.cam.ac.uk/data/c2k/europe.html18 Jul 2024: university of cambridge. chemistry in europe. c2k - Chemistry in Europe. The Rest of Europe. This index and the programs used to maintain it are developed in the Goodman Group. All links checked: October 2019. The Rest of Europe. Albania. -
cerius2
https://www-jmg.ch.cam.ac.uk/cil/SGTL/cerius2.html18 Jul 2024: The license will only allow a very limited number of people to run Cerius2 concurrently, so it is possible that you will get a license error. -
Experimental Data Checker
https://www-jmg.ch.cam.ac.uk/tools/magnus/checker.html18 Jul 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. -
Predicting Intrinsic Aqueous Solubility
https://www-jmg.ch.cam.ac.uk/publications/mp7000878.html18 Jul 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 -
chemists in the academic world
https://www-jmg.ch.cam.ac.uk/data/c2k/people/18 Jul 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 -
printing
https://www-jmg.ch.cam.ac.uk/cil/SGTL/print.html18 Jul 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 -
Molecular Formula
https://www-jmg.ch.cam.ac.uk/tools/magnus/EadFormW.html18 Jul 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 -
Asymmetric Allylboration
https://www-jmg.ch.cam.ac.uk/publications/ja210200d.html18 Jul 2024: university of cambridge. Asymmetric Allylboration. Mechanistic Insights into the BINOL-Derived Phosphoric Acid-Catalyzed Asymmetric Allylboration of Aldehydes. M. N. Grayson, S. C. Pellegrinet and J. M. Goodman J. Am. Chem. Soc. 2012, 134, -
InChIKey Collision
https://www-jmg.ch.cam.ac.uk/data/inchi/18 Jul 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 -
conquest
https://www-jmg.ch.cam.ac.uk/cil/conquest.html18 Jul 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 -
Rotavap Simulator
https://www-jmg.ch.cam.ac.uk/tools/magnus/rotavap.html18 Jul 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, -
Alkanes which cannot be made
https://www-jmg.ch.cam.ac.uk/publications/ci0497657.html18 Jul 2024: university of cambridge. Alkanes which cannot be made. What Is the Smallest Saturated Acyclic Alkane that Cannot Be Made? K. M. N. de Silva and J. M. Goodman J. Chem. Inf. Model. 2005, 45, 81-87. DOI: 10.1021/ci0497657. Related work:. 2005-2024; -
chemistry societies, online clubs and companies
https://www-jmg.ch.cam.ac.uk/data/c2k/society.html18 Jul 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). -
teaching and computers
https://www-jmg.ch.cam.ac.uk/cil/SGTL/teach/18 Jul 2024: university of cambridge. teaching and computers. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Teaching and Computers. How can Computers be -
Calculation of CP3
https://www-jmg.ch.cam.ac.uk/tools/nmr/CP3.html18 Jul 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. -
threonine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/thr.html18 Jul 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 -
introduction to the world wide web
https://www-jmg.ch.cam.ac.uk/cil/wwwintro.html18 Jul 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 -
Optical Rotation Calculation
https://www-jmg.ch.cam.ac.uk/tools/magnus/optRot.html18 Jul 2024: university of cambridge. Optical Rotation Calculation. Sorry, your web browser does not support java. Goodman Group, 2005-2024; privacy; last updated July 18, 2024. -
isoleucine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/ile.html18 Jul 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 -
setting priorities
https://www-jmg.ch.cam.ac.uk/cil/SGTL/nice.html18 Jul 2024: university of cambridge. setting priorities. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Setting Priorities. Long calculations (this -
Boltzmann Factors
https://www-jmg.ch.cam.ac.uk/tools/magnus/boltz.html18 Jul 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 -
protein data bank
https://www-jmg.ch.cam.ac.uk/cil/SGTL/Brookhaven.html18 Jul 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 -
glycine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/gly.html18 Jul 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). -
The Eyring Equation
https://www-jmg.ch.cam.ac.uk/tools/magnus/eyring.html18 Jul 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
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