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
|
// Name SMARTS Bonds Charges
1,3 (thio)keto/enol f [CX4!H0]-[C]=[O,S,Se,Te;X1]
1,3 (thio)keto/enol r [O,S,Se,Te;X2!H0]-[C]=[C]
1,5 (thio)keto/enol f [CX4,NX3;!H0]-[C]=[C][CH0]=[O,S,Se,Te;X1]
1,5 (thio)keto/enol r [O,S,Se,Te;X2!H0]-[CH0]=[C]-[C]=[C,N]
aliphatic imine f [CX4!H0]-[C]=[NX2]
aliphatic imine r [NX3!H0]-[C]=[CX3]
special imine f [N!H0]-[C]=[CX3R0]
special imine r [CX4!H0]-[c]=[n]
1,3 aromatic heteroatom H shift f [#7!H0]-[#6R1]=[O,#7X2]
1,3 aromatic heteroatom H shift [O,#7;!H0]-[#6R1]=[#7X2]
1,3 heteroatom H shift [#7,S,O,Se,Te;!H0]-[#7X2,#6,#15]=[#7,#16,#8,Se,Te]
1,5 aromatic heteroatom H shift [#7,#16,#8;!H0]-[#6,#7]=[#6]-[#6,#7]=[#7,#16,#8;H0]
1,5 aromatic heteroatom H shift [#7,#16,#8,Se,Te;!H0]-[#6,nX2]=[#6,nX2]-[#6,#7X2]=[#7X2,S,O,Se,Te]
1,5 aromatic heteroatom H shift r [#7,S,O,Se,Te;!H0]-[#6,#7X2]=[#6,nX2]-[#6,nX2]=[#7,#16,#8,Se,Te]
1,7 aromatic heteroatom H shift f [#7,#8,#16,Se,Te;!H0]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[#6]-[#6,#7X2]=[#7X2,S,O,Se,Te,CX3]
1,7 aromatic heteroatom H shift r [#7,S,O,Se,Te,CX4;!H0]-[#6,#7X2]=[#6]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[NX2,S,O,Se,Te]
1,9 aromatic heteroatom H shift f [#7,O;!H0]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[#7,O]
1,11 aromatic heteroatom H shift f [#7,O;!H0]-[#6,nX2]=[#6,nX2]-[#6,nX2]=[#6,nX2]-[#6,nX2]=[#6,nX2]-[#6,nX2]=[#6,nX2]-[#6,nX2]=[#7X2,O]
furanone f [O,S,N;!H0]-[#6r5]=[#6X3r5;$([#6]([#6r5])=[#6r5])]
furanone r [#6r5!H0;$([#6]([#6r5])[#6r5])]-[#6r5]=[O,S,N]
keten/ynol f [C!H0]=[C]=[O,S,Se,Te;X1] #-
keten/ynol r [O,S,Se,Te;!H0X2]-[C]#[C] ==
ionic nitro/aci-nitro f [C!H0]-[N+;$([N][O-])]=[O]
ionic nitro/aci-nitro r [O!H0]-[N+;$([N][O-])]=[C]
oxim/nitroso f [O!H0]-[N]=[C]
oxim/nitroso r [C!H0]-[N]=[O]
oxim/nitroso via phenol f [O!H0]-[N]=[C]-[C]=[C]-[C]=[OH0]
oxim/nitroso via phenol r [O!H0]-[c]=[c]-[c]=[c]-[N]=[OH0]
cyano/iso-cyanic acid f [O!H0]-[C]#[N] ==
cyano/iso-cyanic acid r [N!H0]=[C]=[O] #-
//formamidinesulfinic acid f [O,N;!H0]-[C]=[S,Se,Te]=[O] =-- // TODO: WAT!?
//formamidinesulfinic acid r [O!H0]-[S,Se,Te]-[C]=[O,N] =--
isocyanide f [C-0!H0]#[N+0] # -+
isocyanide r [N+!H0]#[C-] # -+
phosphonic acid f [OH]-[PH0] =
phosphonic acid r [PH]=[O] -
|
