CDX Export options details

Atom properties

The atom properties are exported to CDX file format the following way:

Marvin ChemBioDraw
Atomic charge Supported
's<n>' query property except 's*'Substituents Exactly
's*' query property Free Sites '*0'
'u' query property Unsaturation
Reaction Stereo Supported
Enhanced Stereochemistry Supported
Radical Supported
'h<n>' query property except 'h<0>'Free Sites set to implicit hydrogens on the atom minus n.
'h<0>' query property Implicit Hydrogens not allowed.
'rb<n>' query propertyRing Bond Count
'H', 'X', 'R', 'r' query properties and Query ValenceWritten and read as user definied properties. ChemBioDraw removes them.

Bonds

The following bond features exported to CDX file format from Marvin:

Marvin ChemBioDraw
Single bond
Single bond Plain
Single bond DownHashed Wedged
Bold Bold bond
Single bond UpHollow Wedged
Coordinative bondDative
Single bond Up or DownWavy
Double bonds
Double bondPlain
Single or double query bond typeTautomeric
AromaticAromatic bond
Triple bond Triple bond
Bond properties
Query bonds
AnyAny bond
S/DSingle or double query bond type
S/ASingle or aromatic query bond type
D/ADouble or aromatic query bond type
Topology
Ring Bond is in ring
Chain Bond is in chain
Reaction center
Center The bond is a reacting center.
Make/Break The bond is made or broken in the reaction
Change The bond (order) has changed in the reaction
Make and Change The bond is created and changed
Not Center The bond is not a reacting center
Not modified The bond is not modified in the reaction

Reaction arrow

The following reaction arrows exported to CDX file format from Marvin:

Marvin ChemBioDraw
Single reaction arrow typeSolid
Double reaction arrow typeRetrosynthetic
Resonance arrow typeResonance
Equilibrium arrow typeEquilibrium

Groups

Marvin ChemBioDraw
Any polymer S-group typeAnypolymer (anyp)
Component S-group typeComponent (c)
Copolymer S-group typeCopolymer (co)
Copolymer S-group type with alternating polymer S-group subtypeCopolymer, alternating (alt)
Copolymer S-group type with block polymer S-group subtypeCopolymer, block (blk)
Copolymer S-group type with random polymer S-group subtypeCopolymer, random (ran)
Crosslink S-group typeCrosslink (xl)
Generic S-group typeGeneric ()
Graft S-group typeGraft (grf)
Mer S-group typeMer (mer)
Formulation S-group type.Mixture, ordered (f)
Mixture S-group typeMixture, unordered (mix)
Modification S-group typeModification (mod)
Monomer S-group typeMonomer (mon)
Multiple group S-group typeMultiple Group (#)
SRU S-group typeSRU (n)
Repeat pattern
Head-to-tail S-group connectivityHead-to-Tail
Head-to-head S-group connectivityHead-to-Head
Either unknown S-group connectivityEither/Unknown
Flip Type Supported

Symbols

Marvin ChemBioDraw
LP atomsExported as graphical Lone Pairs
Absolute stereoExported as 'Abs' label

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