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path: root/data/functional-groups-smarts.csv
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Alkene,'[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])] '
Alkylchloride,'[ClX1][CX4]'
Alkylfluoride,'[FX1][CX4]'
Alcohol,'[OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])]'
Dialkylether,'[OX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])]'
Alkylarylether,'[OX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])]'
Diarylether,'[c][OX2][c]'
Amine,'[NX3+0,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])]'
Primary_arom_amine,'[NX3H2+0,NX4H3+]c'
Ketone,'[#6][CX3](=[OX1])[#6]'
Chloroalkene,'[ClX1][CX3]=[CX3]'
Carboxylic_acid,'[CX3;$([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])]'
Carboxylic_acid_derivative,'[$([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6]'
Amide,'[CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]'
Secondary_amide,'[CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])]'
Imidolactone,'[#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])]'
Nitrile,'[NX1]#[CX2]'
Vinylogous_ester,'[#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!$(C=[O,N,S])]'
Vinylogous_halide,'[#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1]'
Carbonic_acid_derivatives,'[!#6][#6X3](=[!#6])[!#6]'
Urethan,'[#7X3][#6](=[OX1])[#8X2][#6]'
Phenol,'[OX2H][c]'
Arylchloride,'[Cl][c]'
Arylfluoride,'[F][c]'
Oxoarene,'[c]=[OX1]'
Heteroaromatic,'[a;!c]'
Nitro,'[$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8]'
Sulfonic_derivative,'[SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6]'
Sulfenic_derivative,'[SX2;$([H1]),$([H0][#6])][!#6]'
Phosphoric_acid_derivative,'[PX4D4](=[!#6])([!#6])([!#6])[!#6]'
Aromatic,'a'
Heterocyclic,'[!#6;!R0]'
Trifluoromethyl,'[FX1][CX4;!$([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1])'
Michael_acceptor,'[CX3]=[CX3][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])]'
CH-acidic,'[$([CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]),$([CX4;!$([H0])]1[CX3]=[CX3][CX3]=[CX3]1)]'