// $Id: Salts.txt 198 2006-12-15 18:06:48Z landrgr1 $
// Created by Greg Landrum, December 2006
//  Definitions from Thomas Zoller
//
//  Version history:
//     15 Dec, 2006:     created (GL)

// Notes:
//  1) don't include charges
//  2) The search for salts is a substructure search where the substructure
//     must match the entire fragment, so we don't need to be choosy about bond
//     types
//  3) The matching is done in order, so if you put the more complex stuff at the
//     bottom the "don't remove the last fragment" algorithm has a chance of
//     of returning something sensible

// start with simple inorganics:
[Cl,Br,I]
[Li,Na,K,Ca,Mg,Al]
[O,N]

// "complex" inorganics
[N](=O)(O)O
[P](=O)(O)(O)O
[P](F)(F)(F)(F)(F)F
[S](=O)(=O)(O)O
[CH3][S](=O)(=O)(O)
c1cc([CH3])ccc1[S](=O)(=O)(O)	p-Toluene sulfonate

// organics
[CH3]C(=O)O	  Acetic acid
FC(F)(F)C(=O)O	  TFA
OC(=O)C=CC(=O)O	  Fumarate/Maleate
OC(=O)C(=O)O	  Oxalate
OC(=O)C(O)C(O)C(=O)O	  Tartrate
C1CCCCC1[NH]C1CCCCC1	  Dicylcohexylammonium

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