File: acid_base_pairs.txt

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// The default list of AcidBasePairs, sorted from strongest to weakest. 
// This list is derived from the Food and Drug: Administration Substance 
// Registration System Standard Operating Procedure guide.
//
//	Name	Acid	Base
-OSO3H	OS(=O)(=O)[OH]	OS(=O)(=O)[O-]
–SO3H	[!O]S(=O)(=O)[OH]	[!O]S(=O)(=O)[O-]
-OSO2H	O[SD3](=O)[OH]	O[SD3](=O)[O-]
-SO2H	[!O][SD3](=O)[OH]	[!O][SD3](=O)[O-]
-OPO3H2	OP(=O)([OH])[OH]	OP(=O)([OH])[O-]
-PO3H2	[!O]P(=O)([OH])[OH]	[!O]P(=O)([OH])[O-]
-CO2H	C(=O)[OH]	C(=O)[O-]
thiophenol	c[SH]	c[S-]
(-OPO3H)-	OP(=O)([O-])[OH]	OP(=O)([O-])[O-]
(-PO3H)-	[!O]P(=O)([O-])[OH]	[!O]P(=O)([O-])[O-]
phthalimide	O=C2c1ccccc1C(=O)[NH]2	O=C2c1ccccc1C(=O)[N-]2
CO3H (peracetyl)	C(=O)O[OH]	C(=O)O[O-]
alpha-carbon-hydrogen-nitro group	O=N(O)[CH]	O=N(O)[C-]
-SO2NH2	S(=O)(=O)[NH2]	S(=O)(=O)[NH-]
-OBO2H2	OB([OH])[OH]	OB([OH])[O-]
-BO2H2	[!O]B([OH])[OH]	[!O]B([OH])[O-]
phenol	c[OH]	c[O-]
SH (aliphatic)	C[SH]	C[S-]
(-OBO2H)-	OB([O-])[OH]	OB([O-])[O-]
(-BO2H)-	[!O]B([O-])[OH]	[!O]B([O-])[O-]
cyclopentadiene	C1=CC=C[CH2]1	c1ccc[cH-]1
-CONH2	C(=O)[NH2]	C(=O)[NH-]
imidazole	c1cnc[nH]1	c1cnc[n-]1
-OH (aliphatic alcohol)	[CX4][OH]	[CX4][O-]
alpha-carbon-hydrogen-keto group	O=C([!O])[C!H0+0]	O=C([!O])[C-]
alpha-carbon-hydrogen-acetyl ester group	OC(=O)[C!H0+0]	OC(=O)[C-]
sp carbon hydrogen	C#[CH]	C#[C-]
alpha-carbon-hydrogen-sulfone group	CS(=O)(=O)[C!H0+0]	CS(=O)(=O)[C-]
alpha-carbon-hydrogen-sulfoxide group	C[SD3](=O)[C!H0+0]	C[SD3](=O)[C-]
-NH2	[CX4][NH2]	[CX4][NH-]
benzyl hydrogen	c[CX4H2]	c[CX3H-]
sp2-carbon hydrogen	[CX3]=[CX3!H0+0]	[CX3]=[CX2-]
sp3-carbon hydrogen	[CX4!H0+0]	[CX3-]