Name	SMARTS	Reject	Accept
Thiocarbonyl	[$([NX3][CX3](=[Sv2X1])[NX3]),$([CX3;!$(C[OH]);!$(C[SH]);!$(C[O-]);!$(C[S-]);!$(CO[#6])](=[Sv2X1])[NX3])]		['[$([NX3][CX3](=[Sv2X1])[NX3]),$([CX3;!$(C[OH]);!$(C[SH]);!$(C[O-]);!$(C[S-]);!$(CO[#6])](=[Sv2X1])[NX3])]']
(Poly) Halogenated cycloalkanes	NOT [!CX4!#1!F!Cl!Br!I] AND [CX4!R0][F,Cl,Br,I]	['[!CX4!#1!F!Cl!Br!I]']	['[CX4!R0][F,Cl,Br,I]']
Halogenated benzene	c1ccccc1[$([Br,Cl,F,I]);!$([Br,Cl,F,I]aa[Br,Cl,F,I]);!$([Br,Cl,F,I]aaa[Br,Cl,F,I]);!$([Br,Cl,F,I]aa([OH])a([OH])a[OH]);!$([Br,Cl,F,I]aaa([OH])a([OH])a[OH]);!$([Br,Cl,F,I]aa([OH])a([OH])aa[OH])]		['c1ccccc1[$([Br,Cl,F,I]);!$([Br,Cl,F,I]aa[Br,Cl,F,I]);!$([Br,Cl,F,I]aaa[Br,Cl,F,I]);!$([Br,Cl,F,I]aa([OH])a([OH])a[OH]);!$([Br,Cl,F,I]aaa([OH])a([OH])a[OH]);!$([Br,Cl,F,I]aa([OH])a([OH])aa[OH])]']
Halogenated PAH	[Br,Cl,F,I][$([cR1]1[cR1][cR1][cR1][cR1][cR1]1-[cR1]2[cR1][cR1][cR1][cR1][cR1]2),$([cR1]1[cR1][cR1][cR1][cR2]2[cR2]1[cR1][cR1][cR1][cR1]2)]		['[Br,Cl,F,I][$([cR1]1[cR1][cR1][cR1][cR1][cR1]1-[cR1]2[cR1][cR1][cR1][cR1][cR1]2),$([cR1]1[cR1][cR1][cR1][cR2]2[cR2]1[cR1][cR1][cR1][cR1]2)]']
Halogenated dibenzodioxins	[OR1]1[CR2]2=[CR1][CR1]=[CR1][CR1]=[CR2]2[OR1][CR2]3=[CR1][CR1]([F,Cl,Br,I])=[CR1][CR1]=[CR2]13		['[OR1]1[CR2]2=[CR1][CR1]=[CR1][CR1]=[CR2]2[OR1][CR2]3=[CR1][CR1]([F,Cl,Br,I])=[CR1][CR1]=[CR2]13']
Acyl halides	[Br,Cl,F,I][CX3](=[OX1])[#1,*&!$([OH1])&!$([SH1])]		['[Br,Cl,F,I][CX3](=[OX1])[#1,*&!$([OH1])&!$([SH1])]']
Alkyl (C<5) or benzylester of sulphonic or phosphonic acid	[$([Sv6X4;!$([Sv6X4][OH]);!$([Sv6X4][SH]);!$([Sv6X4][O-]);!$([Sv6X4][S-])](=[OX1])(=[OX1])[$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2][CH0](C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2][CH2]c1ccccc1)]),$([Pv5X4;!$([Pv5X4][OH]);!$([Pv5X4][SH]);!$([Pv5X4][O-]);!$([Pv5X4][S-])](=[OX1])([$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2][CH0](C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2][CH2]c1ccccc1)])[$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2][CH0](C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2][CH2]c1ccccc1)])]		['[$([Sv6X4;!$([Sv6X4][OH]);!$([Sv6X4][SH]);!$([Sv6X4][O-]);!$([Sv6X4][S-])](=[OX1])(=[OX1])[$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2][CH0](C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2][CH2]c1ccccc1)]),$([Pv5X4;!$([Pv5X4][OH]);!$([Pv5X4][SH]);!$([Pv5X4][O-]);!$([Pv5X4][S-])](=[OX1])([$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2][CH0](C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2][CH2]c1ccccc1)])[$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2][CH0](C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2]C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])(C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I])C([#1,F,Cl,Br,I])([#1,F,Cl,Br,I])[#1,F,Cl,Br,I]),$([OX2][CH2]c1ccccc1)])]']
N-methylol derivatives	[OX2;H1][CH2][NX3]		['[OX2;H1][CH2][NX3]']
Monohaloalkene	[CX3]([CX4,#1])([F,Cl,Br,I])=[CX3]([CX4,#1])[!F!Cl!Br!I]		['[CX3]([CX4,#1])([F,Cl,Br,I])=[CX3]([CX4,#1])[!F!Cl!Br!I]']
S or N mustard	[F,Cl,Br,I][CH2][CH2][NX3,SX2][CH2][CH2][F,Cl,Br,I]		['[F,Cl,Br,I][CH2][CH2][NX3,SX2][CH2][CH2][F,Cl,Br,I]']
β-lactones and γ- sultones	[$([OX2]1[CX4][CX4][CX3]1(=[OX1])),$([CX4]1[CX4][CX4][Sv6;X4](=[OX1])(=[OX1])[OX2]1)]		['[$([OX2]1[CX4][CX4][CX3]1(=[OX1])),$([CX4]1[CX4][CX4][Sv6;X4](=[OX1])(=[OX1])[OX2]1)]']
Epoxides and aziridines	[CX4]1[OX2,NX3][CX4]1		['[CX4]1[OX2,NX3][CX4]1']
Aliphatic halogens	[CX4;!H0][Br,Cl,I]		['[CX4;!H0][Br,Cl,I]']
Alkyl nitrite	[OX1]=[NX2][OX2][CX4]		['[OX1]=[NX2][OX2][CX4]']
α,β unsaturated carbonyls	[CX3](=[OX1])[CX3H1]=[CX3]		['[CX3](=[OX1])[CX3H1]=[CX3]']
Simple aldehyde	[CX3]([H])(=[OX1])[#1,#6&!$([CX3]=[CX3])]		['[CX3]([H])(=[OX1])[#1,#6&!$([CX3]=[CX3])]']
Quinones	[$([#6X3]1=,:[#6X3]-,:[#6X3](=[OX1])-,:[#6X3]=,:[#6X3]-,:[#6X3]1(=[OX1])),$([#6X3]1(=[OX1])-,:[#6X3](=[OX1])-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]1)]		['[$([#6X3]1=,:[#6X3]-,:[#6X3](=[OX1])-,:[#6X3]=,:[#6X3]-,:[#6X3]1(=[OX1])),$([#6X3]1(=[OX1])-,:[#6X3](=[OX1])-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]1)]']
Hydrazine	[NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])][NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])]		['[NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])][NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])]']
Aliphatic azo and azoxy	[$([C,#1][NX2]=[NX2][C,#1]),$([CX3]=[NX2+]=N),$([CX3]=[NX2+]=[NX1-]),$([CX3-][NX2+]#[NX1]),$([CX3][NX2]#[NX1]),$(C[NX2]=N(=O)[*]),$(C[NX2]=[N+]([O-])[*])]		['[$([C,#1][NX2]=[NX2][C,#1]),$([CX3]=[NX2+]=N),$([CX3]=[NX2+]=[NX1-]),$([CX3-][NX2+]#[NX1]),$([CX3][NX2]#[NX1]),$(C[NX2]=N(=O)[*]),$(C[NX2]=[N+]([O-])[*])]']
Isocyanate and isothiocyanate groups	[NX2]=[CX2]=[OX1,Sv2X1]		['[NX2]=[CX2]=[OX1,Sv2X1]']
Alkyl carbamate and thiocarbamate	[NX3]([C,#1])([C,#1])[CX3](=[OX1,Sv2X1])[OX2,Sv2X2]C		['[NX3]([C,#1])([C,#1])[CX3](=[OX1,Sv2X1])[OX2,Sv2X2]C']
Polycyclic Aromatic Hydrocarbons	[$([cX3R3]),$([cX3;R1,R2,R3]1[cX3;R1,R2,R3][cX3;R1,R2,R3][cX3;R1,R2,R3][cX3;R2,R3]2[cX3;R2,R3]1[cX3;R1,R2,R3][cX3;R2,R3]3[cX3;R2,R3]([cX3;R1,R2,R3]2)[cX3;R1,R2,R3][cX3;R1,R2,R3][cX3;R1,R2,R3][cX3;R1,R2,R3]3)].[!$([n,o,s])]		['[$([cX3R3]),$([cX3;R1,R2,R3]1[cX3;R1,R2,R3][cX3;R1,R2,R3][cX3;R1,R2,R3][cX3;R2,R3]2[cX3;R2,R3]1[cX3;R1,R2,R3][cX3;R2,R3]3[cX3;R2,R3]([cX3;R1,R2,R3]2)[cX3;R1,R2,R3][cX3;R1,R2,R3][cX3;R1,R2,R3][cX3;R1,R2,R3]3)].[!$([n,o,s])]']
Heterocyclic Polycyclic Aromatic Hydrocarbons	[$([aR3].[n,o,s]),$([$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[n,o,s])]		['[$([aR3].[n,o,s]),$([$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[n,o,s])]']