MolCalc

Save Molecule

Copy and paste the content of the textarea into a file and save it with the extension .mol.

Atom Query

Set the following form to define the atom query.

Identity	Select any number of elements and/or wildcards. Any (a)!Hydrogen (r)Heteroatom (q) Halide (x)Metal (m)	NOT

Aromatic (A)	Specifies that the matched atom should be aromatic. Use the NOT modifier to specify not aromatic or anti-aromatic.	NOT
Charge (C)	Defines the allowed charge for the matched atom.	NOT
Hydrogens (H)	Defines the total number of hydrogens attached to the atom, implicit and explicit.	NOT
Ring Count (R)	Defines the total number of rings this atom is a member of. (SSSR)	NOT
Saturation (S)	Specifies that the matched atom should be saturated. Use the NOT modifier to specify unsaturation.	NOT
Connectivity (X)	Defines the total number of bonds connected to the atom, including all hydrogens.	NOT
Connectivity (No H) (x)	Defines the total number of bonds connected to the atom, excluding all hydrogens.	NOT
Chirality (@)	Defines the stereochemical configuration of the atom. Any (A)Rectus (R)Sinestra (S)	NOT

Bond Query

Set the following form to define the bond query.

Identity	Select any number of bond types.	NOT

Aromatic (A)	Specifies that the matched bond should be aromatic. Use the NOT modifier to specify not aromatic or anti-aromatic.	NOT
Ring Count (R)	Defines the total number of rings this bond is a member of. (SSSR)	NOT
Stereochemistry (@)	Defines the stereochemical configuration of the bond. Any (A)Entgegen (E)Zusammen (Z)	NOT

Templates

MolGrabber

Periodic Table

Calculations

Input

Please input the rgroup number (must be a positive integer). Input "-1" to remove the rgroup.

Starting structure