1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
|
// FILE FOR TEST PURPOSES!!!
// DERIVED FROM THE DEFAULT MISSING THE -SO2H GROUP for test purposes
//
// 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-]
-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-]
|
