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38 lines
2.2 KiB
Plaintext
38 lines
2.2 KiB
Plaintext
// Name SMARTS Bonds Charges
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1,3 (thio)keto/enol f [CX4!H0]-[C]=[O,S,Se,Te;X1]
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1,3 (thio)keto/enol r [O,S,Se,Te;X2!H0]-[C]=[C]
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1,5 (thio)keto/enol f [CX4,NX3;!H0]-[C]=[C][CH0]=[O,S,Se,Te;X1]
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1,5 (thio)keto/enol r [O,S,Se,Te;X2!H0]-[CH0]=[C]-[C]=[C,N]
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aliphatic imine f [CX4!H0]-[C]=[NX2]
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aliphatic imine r [NX3!H0]-[C]=[CX3]
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special imine f [N!H0]-[C]=[CX3R0]
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special imine r [CX4!H0]-[c]=[n]
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1,3 aromatic heteroatom H shift f [#7+0!H0]-[#6R1]=[O,#7X2+0]
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1,3 aromatic heteroatom H shift [O,#7+0;!H0]-[#6R1]=[#7+0X2]
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1,3 heteroatom H shift [#7+0,S,O,Se,Te;!H0]-[#7X2,#6,#15X3H0]=[#7+0,#16,#8,Se,Te]
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1,5 aromatic heteroatom H shift [#7+0,#16,#8;!H0]-[#6,#7]=[#6]-[#6,#7]=[#7+0,#16,#8;H0]
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1,5 aromatic heteroatom H shift [#7+0,#16,#8,Se,Te;!H0]-[#6,nX2]=[#6,nX2]-[#6,#7X2]=[#7X2+0,S,O,Se,Te]
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1,5 aromatic heteroatom H shift r [#7+0,S,O,Se,Te;!H0]-[#6,#7X2]=[#6,nX2]-[#6,nX2]=[#7+0,#16,#8,Se,Te]
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1,7 aromatic heteroatom H shift f [#7+0,#8,#16,Se,Te;!H0]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[#6]-[#6,#7X2]=[#7X2+0,S,O,Se,Te,CX3]
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1,7 aromatic heteroatom H shift r [#7+0,S,O,Se,Te,CX4;!H0]-[#6,#7X2]=[#6]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[NX2,S,O,Se,Te]
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1,9 aromatic heteroatom H shift f [#7+0,O;!H0]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[#7+0,O]
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1,11 aromatic heteroatom H shift f [#7+0,O;!H0]-[#6,nX2]=[#6,nX2]-[#6,nX2]=[#6,nX2]-[#6,nX2]=[#6,nX2]-[#6,nX2]=[#6,nX2]-[#6,nX2]=[#7X2+0,O]
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furanone f [O,S,N;!H0]-[#6r5]=[#6X3r5;$([#6]([#6r5])=[#6r5])]
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furanone r [#6r5!H0;$([#6]([#6r5])[#6r5])]-[#6r5]=[O,S,N]
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keten/ynol f [C!H0]=[C]=[O,S,Se,Te;X1] #-
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keten/ynol r [O,S,Se,Te;!H0X2]-[C]#[C] ==
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ionic nitro/aci-nitro f [C!H0]-[N+;$([N][O-])]=[O]
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ionic nitro/aci-nitro r [O!H0]-[N+;$([N][O-])]=[C]
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oxim/nitroso f [O!H0]-[N]=[C]
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oxim/nitroso r [C!H0]-[N]=[O]
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oxim/nitroso via phenol f [O!H0]-[N]=[C]-[C]=[C]-[C]=[OH0]
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oxim/nitroso via phenol r [O!H0]-[c]=[c]-[c]=[c]-[N]=[OH0]
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cyano/iso-cyanic acid f [O!H0]-[C]#[N] ==
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cyano/iso-cyanic acid r [N!H0]=[C]=[O] #-
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formamidinesulfinic acid f [O,N;!H0]-[C]=[S,Se,Te;v6]=[O] =--
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formamidinesulfinic acid r [O!H0]-[S,Se,Te;v4]-[C]=[O,N] ==-
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isocyanide f [C-0!H0]#[N+0] # -+
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isocyanide r [N+!H0]#[C-] # -+
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phosphonic acid f [OH]-[PX3H0] =
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phosphonic acid r [PX4H]=[O] -
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