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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. 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. 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. 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. 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. 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. 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

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. chemists in the academic world. Chemists in the Academic World. Sorry, your browser does not support Java. Goodman Group, 2005-2024; privacy; last updated July 18, 2024.

18 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

18 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)

18 Jul 2024: university of cambridge. macroModel. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. MacroModel Notes. How to start MacroModel / How to stop

18 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

18 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

18 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

18 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

18 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

18 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

18 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

18 Jul 2024: university of cambridge. list of software. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Software. This is a list of software available in

18 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.

18 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

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

18 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

18 Jul 2024: university of cambridge. eadfrith. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Eadfrith. If you want to look at a molecule quickly,

18 Jul 2024: university of cambridge. practical seven: more problems. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical Seven: More Problems. (1)

18 Jul 2024: university of cambridge. pluronic L31. Alternate names. pluronic L31. poloxamer. Notes. Pluronic L31 is a difunctional block copolymer surfactant, with an average molecular weight of 1100. The molecule illustrated here has two ethylene oxide units,

18 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

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

18 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.

18 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

18 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,-

18 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

18 Jul 2024: university of cambridge. macroModel atom types. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. MacroModel Atom Types. MacroModel - Atom and

18 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

18 Jul 2024: university of cambridge. 9,10 dimethoxy[7]helicene. Notes. Literature. Efficient Phenanthrene, Helicene, and Azahelicene Syntheses. D. C. Harrowven, I. L. Guy and L. Nanson Angew. Chem. Int. Ed. 2006, 45, 2242-2245. SMILES.

18 Jul 2024: university of cambridge. environment and agriculture. Environment and Agriculture. March 2013). was Chemistry in Britain). ChemNetBase On line chemical information. formerly Proceedings of the Indian Academy of Sciences (Chemical Sciences)). June

18 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-.