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practical three: quantitative drug design
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac3.html18 Jul 2024: university of cambridge. practical three: quantitative drug design. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical Three: -
rasmol notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/rasmol.html18 Jul 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 has been replaced by the.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 -
sending mail
https://www-jmg.ch.cam.ac.uk/cil/SGTL/mail.html18 Jul 2024: university of cambridge. sending mail. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Mail. The Silicon Graphics Workstations are not set up -
beilstein/crossfire
https://www-jmg.ch.cam.ac.uk/cil/beilstein.html18 Jul 2024: university of cambridge. beilstein/crossfire. Beilstein. This page is now obsolete. Beilstein is available to all UK academic institutions. The service runs from Manchester. New users should read the registration information. The software and -
3-tert-butyl-3-isopropyl-2,2,4,4-tetramethyl-pentane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c16.html18 Jul 2024: university of cambridge. 3-tert-butyl-3-isopropyl-2,2,4,4-tetramethyl-pentane. Literature. What Is the Smallest Saturated Acyclic Alkane that Cannot Be Made? K. M. de Silva and J. M. Goodman J. Chem. Inf. Model. 2005, 45, 81-87. DOI: -
tryptophan
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/trp.html18 Jul 2024: university of cambridge. tryptophan. Tryptophan. Trp. W. SMILES. N[C@@]([H])(CC1=CN([H])C2=C1C=CC=C2)C(O)=O. Canonical SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N. InChI. InChI=1/C11H13N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5H2,12H3, -
3,3-di-tert-butyl-2,2,4,4-tetramethyl-pentane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c17.html18 Jul 2024: university of cambridge. 3,3-di-tert-butyl-2,2,4,4-tetramethyl-pentane. Literature. What Is the Smallest Saturated Acyclic Alkane that Cannot Be Made? K. M. de Silva and J. M. Goodman J. Chem. Inf. Model. 2005, 45, 81-87. DOI: 10.1021/ci0497657. -
Michaelis Menten Equation
https://www-jmg.ch.cam.ac.uk/tools/magnus/michmenten.html18 Jul 2024: university of cambridge. Michaelis Menten Equation. Michaelis-Menten. A reacts with E, and turns into B, with rate constant k. 1. , which turns into C and regenerates E, with rate constant k. 2. Now, B can turn back into A and E, with rate constant k -
ethane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/ethane.html18 Jul 2024: university of cambridge. ethane. SMILES. CC. Canonical SMILES. CC. InChI. InChI=1/C2H6/c1-2/h1-2H3. AuxInfo=1/0/N:1,2/E:(1,2)/rA:2nCC/rB:s1;/rC:-.3572,.2062,0;.3572,-.2062,0;. MInChI v0.9. MInChIxe1 C2H6 c1xh2xsh1xh2 H3. Structure files. Updated: 9 -
miscellaneous molecules
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/18 Jul 2024: university of cambridge. miscellaneous molecules. Goodman Group, 2005-2024; privacy; last updated July 18, 2024. -
cadpac notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/cadpac.html18 Jul 2024: university of cambridge. cadpac notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Cadpac Notes. Ab initio molecular orbital program. -
RRF
https://www-jmg.ch.cam.ac.uk/cil/SGTL/rrf.html18 Jul 2024: university of cambridge. RRF. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Root Rational Fraction Program (RRF). A calculator program for -
isoStar
https://www-jmg.ch.cam.ac.uk/cil/SGTL/isostar.html18 Jul 2024: university of cambridge. isoStar. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. IsoStar. These links are only available if you are logged -
reverse polish notation
https://www-jmg.ch.cam.ac.uk/cil/SGTL/rpn.html18 Jul 2024: university of cambridge. reverse polish notation. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Reverse Polish Notation. Reverse Polish -
books and reviews
https://www-jmg.ch.cam.ac.uk/cil/SGTL/books.html18 Jul 2024: university of cambridge. books and reviews. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Books and Reviews. General Text Books:. Chemical -
Solutions to Kinetic Equations
https://www-jmg.ch.cam.ac.uk/software/kin_demo.html18 Jul 2024: university of cambridge. Solutions to Kinetic Equations. A detailed description of these programs has been submitted for publication:. J. Chem. Ed. (1999) 76, 275-277. Goodman Group, 2005-2024; privacy; last updated July 18, 2024. -
methane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/methane.html18 Jul 2024: university of cambridge. methane. SMILES. C. Canonical SMILES. C. InChI. InChI=1/CH4/h1H4. AuxInfo=1/0/N:2/rA:5nHCHHH/rB:s1;s2;s2;s2;/rC:-.0412,.7697,0;-.0412,-.0553,0;-.7557,-.4678,0;.3713,-.7697,0;.7557,-.2688,0;. MInChI v0.9. MInChIxe1 CH4 h1H4. -
propane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/propane.html18 Jul 2024: university of cambridge. propane. SMILES. CCC. Canonical SMILES. CCC. InChI. InChI=1/C3H8/c1-3-2/h3H2,1-2H3. AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:3nCCC/rB:s1;s2;/rC:-.7145,-.2062,0;0,.2062,0;.7145,-.2062,0;. MInChI v0.9. MInChIxe1 C3H8 c1xh3xh2xsh3 -
unpublished crystal structures
https://www-jmg.ch.cam.ac.uk/cil/SGTL/labquest.html18 Jul 2024: university of cambridge. unpublished crystal structures. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Unpublished Crystal Structures. -
benzene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/benzene.html18 Jul 2024: university of cambridge. benzene. SMILES. C1=CC=CC=C1. Canonical SMILES. c1ccccc1 </testarea> <p> <b>InChI</b><br> <textarea name="inputData" cols="80" rows="8" readonly wrap=soft> InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H. AuxInfo=1/0/N:1,2,6,3,5,4/E:(1,2,3 -
amino acids
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/18 Jul 2024: university of cambridge. amino acids. Leu. L. (CH. 3. ). 2. CHCH. 2. Ile. I. CH. 3. CH. 2. CH(CH. 3. ). Tyr. Y. HOC. 6. H. 4. CH. 2. Trp. W. Indole-CH. 2. Thr. T. CH. 3. CH(OH). Met. M. CH. 3. SCH. 2. CH. 2. Asn. N. H. 2. NCOCH. 2. Gln. Q. H. 2. -
Periodic Table
https://www-jmg.ch.cam.ac.uk/tools/magnus/PeriodicTable.html18 Jul 2024: university of cambridge. Periodic Table. Sorry, your web browser does not support java. For best images, set your monitor to at least 256 colours. The data from this periodic table can be used to calculate a molecular weight from a formula and -
glucose
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/glucose.html18 Jul 2024: university of cambridge. glucose. SMILES. O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@]([H])(CO)O1. Canonical SMILES. OCC1OC(O)C(O)C(O)C1O. InChI. InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1. -
practical four: molecular dynamics
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac4.html18 Jul 2024: university of cambridge. practical four: molecular dynamics. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical Four: Molecular Dynamics -
calcium hydroxide with six water molecules
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/caohoh.html18 Jul 2024: university of cambridge. calcium hydroxide with six water molecules. Notes. This structure comes from minimising the energy of a Ca(OH). 2. 6H. 2. O cluster using B3LYP. SMILES. [H]O[Ca]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H]. Canonical -
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; -
Solubility Challenge
https://www-jmg.ch.cam.ac.uk/publications/ci800058v.html18 Jul 2024: university of cambridge. Solubility Challenge. Solubility Challenge: Can You Predict Solubilities of Thirty-Two Molecules Using a Database of One Hundred Reliable Measurements. A. Llinas, R. C. Glen, J. M. Goodman J. Chem. Inf. Model. 2008, 48, -
Molecular Square Host
https://www-jmg.ch.cam.ac.uk/publications/ja801508q.html18 Jul 2024: university of cambridge. Molecular Square Host. Dynamic Combinatorial Discovery of a [2]-Catenane and its Guest-Induced Conversion into a Molecular Square Host. K. R. West, R. F. Ludlow, P. T. Corbett, P. Besenius, F. M. Mansfeld, P. A. G. Cormack, -
ribose
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/ribose.html18 Jul 2024: university of cambridge. ribose. Alternate names D-ribose. beta-ribose. D-β-ribose. SMILES. O[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O1. Canonical SMILES. InChI. InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1. -
royal society of chemistry
https://www-jmg.ch.cam.ac.uk/data/c2k/cj/rsc.html18 Jul 2024: university of cambridge. royal society of chemistry. was Chemistry in Britain). includes Faraday Transactions). merging Perkin I and Perkin II). Goodman Group, 2005-2024; privacy; last updated July 18, 2024. -
biphenyl
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/biphenyl.html18 Jul 2024: university of cambridge. biphenyl. SMILES. C1(C2=CC=CC=C2)=CC=CC=C1. Canonical SMILES. c1ccc(cc1)c2ccccc2. InChI. InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H. -
contributors to acca
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/history.html18 Jul 2024: university of cambridge. contributors to acca. Contributors to Acca. A number of people have worked on Acca. -
DL_POLY notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/dl_poly.html18 Jul 2024: university of cambridge. DL_POLY notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. DL_POLY Notes. DL_POLY is a parallel molecular -
NMR calculation
https://www-jmg.ch.cam.ac.uk/publications/jo8003138.html18 Jul 2024: university of cambridge. NMR calculation. Stereostructure Assignment of Flexible Five-Membered Rings by GIAO. 13. C NMR Calculations: Prediction of the Stereochemistry of Elatenyne. S. G. Smith, R. S. Paton, J. W. Burton, and J. M. Goodman J. Org. -
1,5-Anti Stereocontrol
https://www-jmg.ch.cam.ac.uk/publications/jo701849x.html18 Jul 2024: university of cambridge. 1,5-Anti Stereocontrol. 1,5-Anti Stereocontrol in the Boron-Mediated Aldol Reactions of β-Alkoxy Methyl Ketones: The Role of the Formyl Hydrogen Bond. R. S. Paton and J. M. Goodman J. Org. Chem. 2008, 73, 1253-1263. This -
cyclohexane (chair)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexane.html18 Jul 2024: university of cambridge. cyclohexane (chair). SMILES. C1CCCCC1. Canonical SMILES. C1CCCCC1. InChI. InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2. -
indigo unix notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/UnixNotes.html18 Jul 2024: university of cambridge. indigo unix notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Indigo Unix Notes. Indigos run a windowing system, -
macroModel update
https://www-jmg.ch.cam.ac.uk/cil/SGTL/NewBmin.html18 Jul 2024: university of cambridge. macroModel update. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. MacroModel Update. If you do not understand any -
american chemical society
https://www-jmg.ch.cam.ac.uk/data/c2k/cj/acs.html18 Jul 2024: university of cambridge. american chemical society. Goodman Group, 2005-2024; privacy; last updated July 18, 2024. -
ISIS/draw and ISIS/base
https://www-jmg.ch.cam.ac.uk/cil/SGTL/MDL/mdl.html18 Jul 2024: university of cambridge. ISIS/draw and ISIS/base. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. ISIS/Draw and ISIS/Base. ISIS/Draw may be -
Hydrogen-bond stabilization in oxyanion holes
https://www-jmg.ch.cam.ac.uk/publications/C2OB06717J.html18 Jul 2024: university of cambridge. Hydrogen-bond stabilization in oxyanion holes. How best to stabilise oxyanions with hydrogen bonds? The usual diagram for this shows a flat structure. Enzymes, however, prefer to place the hydrogen bonds at ninety degrees to -
norbornane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/norbornane.html18 Jul 2024: university of cambridge. norbornane. SMILES. [C@H]12CC[C@@H](C2)CC1. Canonical SMILES. C1CC2CCC1C2. InChI. InChI=1/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2/t6-,7-. -
upgrade 1997
https://www-jmg.ch.cam.ac.uk/cil/SGTL/upgrade97.html18 Jul 2024: university of cambridge. upgrade 1997. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Upgrade 1997. Some of the Silicon Graphics Teaching -
practical six: databases
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac6.html18 Jul 2024: university of cambridge. practical six: databases. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical Six: Databases. (1) Searching the -
adamantane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/adamantane.html18 Jul 2024: university of cambridge. adamantane. SMILES. C1(C2)CC(CC2C3)CC3C1. Canonical SMILES. C1C2CC3CC1CC(C2)C3. InChI. InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+. -
practical five: viewing orbitals and normal modes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac5.html18 Jul 2024: university of cambridge. practical five: viewing orbitals and normal modes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical Five: -
Polymorph control
https://www-jmg.ch.cam.ac.uk/publications/jdrudis200711006.html18 Jul 2024: university of cambridge. Polymorph control. Polymorph control: past, present and future. A. Llinas and J. M. Goodman Drug Discovery Today 2008, 13, 198-210. DOI: 10.1016/j.drudis.2007.11.006. Other papers on solubility and polymorphs include:. -
decalin (cis)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cisdecalin.html18 Jul 2024: university of cambridge. decalin (cis). SMILES. [H][C@@]12[C@@](CCCC2)([H])CCCC1. Canonical SMILES. C1CCC2CCCCC2C1. InChI. InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+. -
notes for new users
https://www-jmg.ch.cam.ac.uk/cil/SGTL/newuser.html18 Jul 2024: university of cambridge. notes for new users. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Notes for New Users. Your account will give you -
cyclohexene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexene.html18 Jul 2024: university of cambridge. cyclohexene. SMILES. C1C=CCCC1. Canonical SMILES. C1CCC=CC1. InChI. InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2.
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