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6 May 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.

6 May 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

6 May 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.

6 May 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

6 May 2024: university of cambridge. List of structures. Goodman Group, 2005-2024; privacy; last updated May 6, 2024.

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. 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+.

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. 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

6 May 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

6 May 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

6 May 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+.

6 May 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

6 May 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

6 May 2024: university of cambridge. cyclohexane (boat). SMILES. C1CCCCC1. Canonical SMILES. C1CCCCC1. InChI. InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2.

6 May 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:

6 May 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)

6 May 2024: university of cambridge. power of prime input and output. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Power of Prime input and output.

6 May 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.

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