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18 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.

18 Jul 2024: university of cambridge. contributors to acca. Contributors to Acca. A number of people have worked on Acca.

18 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 has been replaced by the.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,

18 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 has been replaced by the.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

18 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.

18 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

18 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.

18 Jul 2024: university of cambridge. american chemical society. Goodman Group, 2005-2024; privacy; last updated July 18, 2024.

18 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 has been replaced by the.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

18 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 has been replaced by the.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

18 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

18 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-.

18 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

18 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

18 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:

18 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+.

18 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

18 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:.

18 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+.

18 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.

18 Jul 2024: university of cambridge. polyketides. Goodman Group, 2005-2024; privacy; last updated July 18, 2024.

18 Jul 2024: university of cambridge. c60. SMILES. C12=C(C3=C4C5=C67)C8=C9C%10=C1C(C%11=C%12%13)=C%14C%10=C(C%15=C%16C%17=C%18C%19=C%20C%21=C%18C%22=C%16C%23=C%24C%15=C%14C%13=C%24C%25=C%26C%23=C%22%27)C%17=C9C%19=C8C4=C%20C5=C%28C%21=C%27C%29=C%26C%30=C%25C%12=C

18 Jul 2024: university of cambridge. practical one: building molecules. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical One: Building Molecules.

18 Jul 2024: university of cambridge. sketchBINOL. How best to sketch BINOL, and BINOL-derived catalysts, to illustrate how its shape can transfer stereogenic information to substrates? The above diagram is consistent with the view of BINOL we have used in:. 2005

18 Jul 2024: university of cambridge. alphabetical list of countries. c2k - Alphabetical List of Countries. Total number of countries: 138. Total number of departments: 1857. Democratic Republic of the Congo 1. United States of America 642. Zimbabwe 1. Goodman

18 Jul 2024: university of cambridge. countries in order of number of departments. c2k - Countries in Order of Number of Departmnets. Total number of countries: 138. Total number of departments: 1857. United States of America 642. Democratic Republic. of the

18 Jul 2024: university of cambridge. cyclopentane. SMILES. C1CCCC1. Canonical SMILES. C1CCCC1. InChI. InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2. AuxInfo=1/0/N:1,2,5,3,4/E:(1,2,3,4,5)/rA:5nCCCCC/rB:s1;s2;s3;s1s4;/rC:-.4125,-.6348,0;.4125,-.6348,0;.6674,.1498,0;0,.6348,0;

18 Jul 2024: university of cambridge. cycloheptane (conformation one). SMILES. C1CCCCCC1. Canonical SMILES. C1CCCCCC1. InChI. InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2. AuxInfo=1/0/N:1,2,7,3,6,4,5/E:(1,2,3,4,5,6,7)/rA:7nCCCCCCC/rB:s1;s2;s3;s4;s5;s1s6;/rC:-.7127,.5376

18 Jul 2024: university of cambridge. galactose. Notes D-Galactose is a common naturally-occuring sugar. SMILES. O[C@H]1[C@@H](CO)O[C@H](O)[C@H](O)[C@H]1O. Canonical SMILES. 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.

18 Jul 2024: university of cambridge. CP3 calculation. How do I calculate CP3? CP3 is a parameter which helps to assign structure and stereochemistry by comparing experimental and calculated NMR spectra. The calculation of CP3 is a three step process:. Enter

18 Jul 2024: university of cambridge. tamiflu. Alternate names. oseltamivir. Literature. Tamiflu is a treatment for flu, which inhibits neuraminidase. Review:. The synthetic development of the anti-influenza neuraminidase inhibitor oseltamivir phosphate (Tamiflu)

18 Jul 2024: university of cambridge. decalin (trans). 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-.

18 Jul 2024: university of cambridge. Dolabriferol. In 1996, we predicted that it should be possible to make dolabriferol by this pathway, after a computational analysis of the many competing processes that could result from the rearrangement (Org. Lett. 2005, 7,

18 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.

18 Jul 2024: university of cambridge. cycloheptane (conformation two). SMILES. C1CCCCCC1. Canonical SMILES. C1CCCCCC1. InChI. InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2. AuxInfo=1/0/N:1,2,7,3,6,4,5/E:(1,2,3,4,5,6,7)/rA:7nCCCCCCC/rB:s1;s2;s3;s4;s5;s1s6;/rC:-.7127,.5376

18 Jul 2024: university of cambridge. c70. SMILES.

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.

18 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

18 Jul 2024: university of cambridge. bicyclo[2.2.2]octane. SMILES. [H][C@@]1(CC2)CC[C@]2([H])CC1. Canonical SMILES. C1CC2CCC1CC2. InChI. InChI=1/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+. AuxInfo=1/0/N:8,4,5,7,1,3,6,2/E:(1,2,3,4,5,6)(7,8)/rA:10nCCCCCCCCHH/rB

18 Jul 2024: university of cambridge. COMM. COMM. COMM. introduces a comment. The rest of the line is ignored. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the written permission of the author.

18 Jul 2024: university of cambridge. INVT. INVT. This command takes no arguments. It inverts a whole molecule by negating the Z-coordinate. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the written

18 Jul 2024: university of cambridge. DATM. DATM. DATM a. Delete atom number a. This command contains no checks for consistency in the resulting structure. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied

18 Jul 2024: university of cambridge. DATT. DATT. DATT a. Delete all atoms of type a. This command contains no checks for consistency in the resulting structure. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied

18 Jul 2024: university of cambridge. CATM. CATM. CATM a b. Change atom number a to atom type b. A list of MacroModel atom types is available. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the

18 Jul 2024: university of cambridge. DBND. DBND. DBND a b. This command breaks the bond between atoms a and b and fills the valency of each with a hydrogen, directed along the broken bond. This inevitably gives a rather strained structure. Acca and Acca

18 Jul 2024: university of cambridge. SBCF. SBCF. SBCF filename. This command gives the filename for a substructure constraints file. It is used with the CHNG command. There can only be one. SBCF. command in any command file, and so it can be anywhere in the file

18 Jul 2024: university of cambridge. LROT. LROT. LROT a b c d. This command must be followed by four integers. The integers are atom numbers that define a torsion bond. All values of this angle will be listed to the log file. Acca and Acca documentation:

18 Jul 2024: university of cambridge. HH2O. HH2O. HH2O. This command takes the isolated oxygen atoms which are often found in PDB files, and adds hydrogens to them to form waters. It checks if there are isolated hydrogens within 1.1 Å and joins these up if two

18 Jul 2024: university of cambridge. BNDO. BNDO. BNDO a b c. This command must be followed by three integers. The first two integers must be atom numbers, and the third integer is the new bond order which is required between them. A bond must already exist

18 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