Draw the molecules and click one of the SEARCH buttons. The HELP section is at the bottom side of the desktop.
JME Editor courtesy of Peter Ertl, Novartis
cis-, trans- and (R)-, (S)- can’t be identified; Draw (R)-molecures and click the SEARH button find to (R)-, (S)-, and racemic.
HELP
Icon
- Clears the editing area
- To find a molecule which consists of more than 2 molecules such as Salt compounds, chelate compounds and etc., draw a part of molecule, click the NEW button, then draw another molecule. Recommend to use a Substructure Search button.
- Switches to eraser mode (click to atoms or bonds to delete them)
- Deletes functional groups - choose this option and then click the bond connecting the group with the main skeleton
- Atomic charges may be changed by the +/- button
- Undo last editing step
- "Non-organic" atoms or atoms with nonstandard valence may be entered with help of X button by specifying atomic SMILES (without [] brackets, i.e. Si, Fe++, NH3+)
Keyboard Shortcuts
- ESC
- Returns to the standard editing state (carbon, single bond)
For the following functions, press the appropriate key on the keyboard and click the point in the structure where you want to add the atom selected.
- atoms
- C, N, O, P, S, F, I, H correspond to each of the atom labels. L corresponds to Cl and B corresponds to Br.
- bonds
- - for single bond, = for double bond
- rings
- 3..9 for 3 to 9 membered rings, Ph is 1, furyl 0
- groups
- a - COOH, e - C≡C, ft - CF3, t - tert. butyl, y - NO2, z - SO2NH2
- Molecule may be moved by clicking mouse close to object and dragging it to where you want it placed.
- To Rotate Molecule - click mouse close to object and drag while pressing the Shift key at the same time.
SMILES
SMILES stands for Simplified Molecular Input Line Entry System, which is one of the formats to describe the chemical structural formula in text.
If you use ChemDraw, click [Edit]-[Select All] to select the molecule you draw and click [Edit]-[Copy As]-[SMILES] to copy it.
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