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AllFingerprints.txt
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# MACCS Fingerprints
? 0
[#104] 0
[#32,#33,#34,#50,#51,#52,#82,#83,#84] 0
[Ac,Th,Pa,U,Np,Pu,Am,Cm,Bk,Cf,Es,Fm,Md,No,Lr] 0
[Sc,Ti,Y,Zr,Hf] 0
[La,Ce,Pr,Nd,Pm,Sm,Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu] 0
[V,Cr,Mn,Nb,Mo,Tc,Ta,W,Re] 0
[!#6;!#1]1~*~*~*~1 0
[Fe,Co,Ni,Ru,Rh,Pd,Os,Ir,Pt] 0
[Be,Mg,Ca,Sr,Ba,Ra] 0
*1~*~*~*~1 0
[Cu,Zn,Ag,Cd,Au,Hg] 0
[#8]~[#7](~[#6])~[#6] 0
[#16]-[#16] 0
[#8]~[#6](~[#8])~[#8] 0
[!#6;!#1]1~*~*~1 0
[#6]#[#6] 0
[#5,#13,#31,#49,#81] 0
*1~*~*~*~*~*~*~1 0
[#14] 0
[#6]=[#6](~[!#6;!#1])~[!#6;!#1] 0
*1~*~*~1 0
[#7]~[#6](~[#8])~[#8] 0
[#7]-[#8] 0
[#7]~[#6](~[#7])~[#7] 0
[#6]=;@[#6](@*)@* 0
[I] 0
[!#6;!#1]~[CH2]~[!#6;!#1] 0
[#15] 0
[#6]~[!#6;!#1](~[#6])(~[#6])~* 0
[!#6;!#1]~[F,Cl,Br,I] 0
[#6]~[#16]~[#7] 0
[#7]~[#16] 0
[CH2]=* 0
[Li,Na,K,Rb,Cs,Fr] 0
[#16R] 0
[#7]~[#6](~[#8])~[#7] 0
[#7]~[#6](~[#6])~[#7] 0
[#8]~[#16](~[#8])~[#8] 0
[#16]-[#8] 0
[#6]#[#7] 0
F 0
[!#6;!#1;!H0]~*~[!#6;!#1;!H0] 0
? 0
[#6]=[#6]~[#7] 0
Br 0
[#16]~*~[#7] 0
[#8]~[!#6;!#1](~[#8])(~[#8]) 0
[!+0] 0
[#6]=[#6](~[#6])~[#6] 0
[#6]~[#16]~[#8] 0
[#7]~[#7] 0
[!#6;!#1;!H0]~*~*~*~[!#6;!#1;!H0] 0
[!#6;!#1;!H0]~*~*~[!#6;!#1;!H0] 0
[#8]~[#16]~[#8] 0
[#8]~[#7](~[#8])~[#6] 0
[#8R] 0
[!#6;!#1]~[#16]~[!#6;!#1] 0
[#16]!:*:* 0
[#16]=[#8] 0
*~[#16](~*)~* 0
*@*!@*@* 0
[#7]=[#8] 0
*@*!@[#16] 0
c:n 0
[#6]~[#6](~[#6])(~[#6])~* 0
[!#6;!#1]~[#16] 0
[!#6;!#1;!H0]~[!#6;!#1;!H0] 0
[!#6;!#1]~[!#6;!#1;!H0] 0
[!#6;!#1]~[#7]~[!#6;!#1] 0
[#7]~[#8] 0
[#8]~*~*~[#8] 0
[#16]=* 0
[CH3]~*~[CH3] 0
*!@[#7]@* 0
[#6]=[#6](~*)~* 0
[#7]~*~[#7] 0
[#6]=[#7] 0
[#7]~*~*~[#7] 0
[#7]~*~*~*~[#7] 0
[#16]~*(~*)~* 0
*~[CH2]~[!#6;!#1;!H0] 0
[!#6;!#1]1~*~*~*~*~1 0
[NH2] 0
[#6]~[#7](~[#6])~[#6] 0
[C;H2,H3][!#6;!#1][C;H2,H3] 0
[F,Cl,Br,I]!@*@* 0
[#16] 0
[#8]~*~*~*~[#8] 0
[$([!#6;!#1;!H0]~*~*~[CH2]~*),$([!#6;!#1;!H0;R]1@[R]@[R]@[CH2;R]1),$([!#6;!#1;!H0]~[R]1@[R]@[CH2;R]1)] 0
[$([!#6;!#1;!H0]~*~*~*~[CH2]~*),$([!#6;!#1;!H0;R]1@[R]@[R]@[R]@[CH2;R]1),$([!#6;!#1;!H0]~[R]1@[R]@[R]@[CH2;R]1),$([!#6;!#1;!H0]~*~[R]1@[R]@[CH2;R]1)] 0
[#8]~[#6](~[#7])~[#6] 0
[!#6;!#1]~[CH3] 0
[!#6;!#1]~[#7] 0
[#7]~*~*~[#8] 0
*1~*~*~*~*~1 0
[#7]~*~*~*~[#8] 0
[!#6;!#1]1~*~*~*~*~*~1 0
[#6]=[#6] 0
*~[CH2]~[#7] 0
[$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1),$([R]@1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]1)] 0
[!#6;!#1]~[#8] 0
Cl 0
[!#6;!#1;!H0]~*~[CH2]~* 0
*@*(@*)@* 0
[!#6;!#1]~*(~[!#6;!#1])~[!#6;!#1] 0
[F,Cl,Br,I]~*(~*)~* 0
[CH3]~*~*~*~[CH2]~* 0
*~[CH2]~[#8] 0
[#7]~[#6]~[#8] 0
[#7]~*~[CH2]~* 0
*~*(~*)(~*)~* 0
[#8]!:*:* 0
[CH3]~[CH2]~* 0
[CH3]~*~[CH2]~* 0
[$([CH3]~*~*~[CH2]~*),$([CH3]~*1~*~[CH2]1)] 0
[#7]~*~[#8] 0
[$(*~[CH2]~[CH2]~*),$(*1~[CH2]~[CH2]1)] 1
[#7]=* 0
[!#6;R] 1
[#7;R] 0
*~[#7](~*)~* 0
[#8]~[#6]~[#8] 0
[!#6;!#1]~[!#6;!#1] 0
? 0
*!@[#8]!@* 0
*@*!@[#8] 1
[$(*~[CH2]~*~*~*~[CH2]~*),$([R]1@[CH2;R]@[R]@[R]@[R]@[CH2;R]1),$(*~[CH2]~[R]1@[R]@[R]@[CH2;R]1),$(*~[CH2]~*~[R]1@[R]@[CH2;R]1)] 0
[$(*~[CH2]~*~*~[CH2]~*),$([R]1@[CH2]@[R]@[R]@[CH2;R]1),$(*~[CH2]~[R]1@[R]@[CH2;R]1)] 0
[!#6;!#1]~[!#6;!#1] 1
[!#6;!#1;!H0] 1
[#8]~*~[CH2]~* 0
*@*!@[#7] 0
[F,Cl,Br,I] 0
[#7]!:*:* 0
[#8]=* 1
[!C;!c;R] 0
[!#6;!#1]~[CH2]~* 1
[O;!H0] 0
[#8] 3
[CH3] 2
[#7] 1
*@*!@[#8] 0
*!:*:*!:* 0
*1~*~*~*~*~*~1 1
[#8] 2
[$(*~[CH2]~[CH2]~*),$([R]1@[CH2;R]@[CH2;R]1)] 0
*~[!#6;!#1](~*)~* 0
[C;H3,H4] 1
*!@*@*!@* 0
[#7;!H0] 0
[#8]~[#6](~[#6])~[#6] 0
[!#6;!#1]~[CH2]~* 0
[#6]=[#8] 0
*!@[CH2]!@* 0
[#7]~*(~*)~* 0
[#6]-[#8] 0
[#6]-[#7] 0
[#8] 1
[C;H3,H4] 0
[#7] 0
a 0
*1~*~*~*~*~*~1 0
[#8] 0
[R] 0
? 0
# CDK Substructure fingerprints
[CX4H3][#6] 0
[CX4H2]([#6])[#6] 0
[CX4H1]([#6])([#6])[#6] 0
[CX4]([#6])([#6])([#6])[#6] 0
[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])] 0
[CX2]#[CX2] 0
[CX3]=[CX2]=[CX3] 0
[ClX1][CX4] 0
[FX1][CX4] 0
[BrX1][CX4] 0
[IX1][CX4] 0
[OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])] 0
[OX2H][CX4H2;!$(C([OX2H])[O,S,#7,#15])] 0
[OX2H][CX4H;!$(C([OX2H])[O,S,#7,#15])] 0
[OX2H][CX4D4;!$(C([OX2H])[O,S,#7,#15])] 0
[OX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])] 0
[SX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])] 0
[OX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])] 0
[c][OX2][c] 0
[SX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])] 0
[c][SX2][c] 0
[O+;!$([O]~[!#6]);!$([S]*~[#7,#8,#15,#16])] 0
[NX3+0,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])] 0
[NX3H2+0,NX4H3+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] 0
[NX3H1+0,NX4H2+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] 0
[NX3H0+0,NX4H1+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] 0
[NX4H0+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] 0
[NX3H2+0,NX4H3+]c 0
[NX3H1+0,NX4H2+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] 0
[NX3H0+0,NX4H1+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] 0
[NX4H0+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] 0
[NX3H1+0,NX4H2+;$([N]([c])[C]);!$([N]*~[#7,#8,#15,#16])] 0
[NX3H0+0,NX4H1+;$([N]([c])([C])[#6]);!$([N]*~[#7,#8,#15,#16])] 0
[NX4H0+;$([N]([c])([C])[#6][#6]);!$([N]*~[#7,#8,#15,#16])] 0
[N+;!$([N]~[!#6]);!$(N=*);!$([N]*~[#7,#8,#15,#16])] 0
[SX2H][CX4;!$(C([SX2H])~[O,S,#7,#15])] 0
[SX2]([CX4;!$(C([SX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([SX2])[O,S,#7,#15])] 0
[SX2](c)[CX4;!$(C([SX2])[O,S,#7,#15])] 0
[SX2D2][SX2D2] 0
[OX2H][CX4;!$(C([OX2H])[O,S,#7,#15,F,Cl,Br,I])][CX4;!$(C([N])[O,S,#7,#15])][NX3;!$(NC=[O,S,N])] 0
[OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])][CX4;!$(C([OX2H])[O,S,#7,#15])][OX2H] 0
[OX2H][CX4;!$(C([OX2H])([OX2H])[O,S,#7,#15])][OX2H] 0
[OX2H][OX2] 0
[OX2D2][OX2D2] 0
[LiX1][#6,#14] 0
[MgX2][#6,#14] 0
[!#1;!#5;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#33;!#34;!#35;!#52;!#53;!#85]~[#6;!-] 0
[$([CX3H][#6]),$([CX3H2])]=[OX1] 0
[#6][CX3](=[OX1])[#6] 0
[$([CX3H][#6]),$([CX3H2])]=[SX1] 0
[#6][CX3](=[SX1])[#6] 0
[NX2;$([N][#6]),$([NH]);!$([N][CX3]=[#7,#8,#15,#16])]=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])] 0
[NX3+;!$([N][!#6]);!$([N][CX3]=[#7,#8,#15,#16])] 0
[NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2H] 0
[NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2][#6;!$(C=[#7,#8])] 0
[OX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])] 0
[OX2H][CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])] 0
[NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][NX3v3;!$(NC=[#7,#8,#15,#16])][#6] 0
[NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][OX2H] 0
[SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][SX2][#6;!$(C=[O,S,N])] 0
[SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][OX2H] 0
[NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1] 0
[NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] 0
[NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1] 0
[NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] 0
[NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] 0
[NX1]#[CX2][CX4;$([CH2]),$([CH]([CX2])[#6]),$(C([CX2])([#6])[#6])][OX2H] 0
[ClX1][CX3]=[CX3] 0
[FX1][CX3]=[CX3] 0
[BrX1][CX3]=[CX3] 0
[IX1][CX3]=[CX3] 0
[OX2H][CX3;$([H1]),$(C[#6])]=[CX3] 0
[OX2H][CX3;$([H1]),$(C[#6])]=[CX3;$([H1]),$(C[#6])][OX2H] 0
[OX2]([#6;!$(C=[N,O,S])])[CX3;$([H0][#6]),$([H1])]=[CX3] 0
[OX2]([CX3]=[OX1])[#6X3;$([#6][#6]),$([H1])]=[#6X3;!$(C[OX2H])] 0
[NX3;$([NH2][CX3]),$([NH1]([CX3])[#6]),$([N]([CX3])([#6])[#6]);!$([N]*=[#7,#8,#15,#16])][CX3;$([CH]),$([C][#6])]=[CX3] 0
[SX2H][CX3;$([H1]),$(C[#6])]=[CX3] 0
[SX2]([#6;!$(C=[N,O,S])])[CX3;$(C[#6]),$([CH])]=[CX3] 0
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[ClX1] 0
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1] 0
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[BrX1] 0
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[IX1] 0
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1,ClX1,BrX1,IX1] 0
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])] 0
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[OX2][#6;!$(C=[O,N,S])] 0
[#6][#6X3R](=[OX1])[#8X2][#6;!$(C=[O,N,S])] 0
[CX3;$([H0][#6]),$([H1])](=[OX1])[#8X2][CX3;$([H0][#6]),$([H1])](=[OX1]) 0
[$([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6] 0
[CX3;!R;$([C][#6]),$([CH]);$([C](=[OX1])[$([SX2H]),$([SX1-])]),$([C](=[SX1])[$([OX2H]),$([OX1-])])] 0
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[SX2][#6;!$(C=[O,N,S])] 0
[#6][#6X3R](=[OX1])[#16X2][#6;!$(C=[O,N,S])] 0
[CX3;$([H0][#6]),$([H1])](=[SX1])[OX2][#6;!$(C=[O,N,S])] 0
[#6][#6X3R](=[SX1])[#8X2][#6;!$(C=[O,N,S])] 0
[CX3;$([H0][#6]),$([H1])](=[SX1])[FX1,ClX1,BrX1,IX1] 0
[CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2H])] 0
[CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2][#6;!$(C=[O,N,S])])] 0
[#6][#6X3R](=[SX1])[#16X2][#6;!$(C=[O,N,S])] 0
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[NX3H2] 0
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])] 0
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])] 0
[#6R][#6X3R](=[OX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([#6])[#6X3;$([H0][#6]),$([H1])](=[OX1]) 0
[#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([!#6])[#6X3;$([H0][#6]),$([H1])](=[OX1]) 0
[#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H1][#6X3;$([H0][#6]),$([H1])](=[OX1]) 0
[$([CX3;!R][#6]),$([CX3H;!R])](=[SX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[#6R][#6X3R](=[SX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[#6X3;$([H0][#6]),$([H1])](=[OX1])[#8X2][#7X2]=,:[#6X3;$([H0]([#6])[#6]),$([H1][#6]),$([H2])] 0
[NX3;!$(NC=[O,S])][CX3;$([CH]),$([C][#6])]=[NX2;!$(NC=[O,S])] 0
[CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][$([OX2H]),$([OX1-])] 0
[CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][OX2][#6;!$(C=[O,N,S])] 0
[CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] 0
[#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] 0
[CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])] 0
[#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])] 0
[CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] 0
[#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] 0
[CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])] 0
[#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])] 0
[#7X3v3;!$(N([#6X3]=[#7X2])C=[O,S])][CX3R0;$([H1]),$([H0][#6])]=[NX2v3;!$(N(=[#6X3][#7X3])C=[O,S])] 0
[#6][#6X3R;$([H0](=[NX2;!$(N(=[#6X3][#7X3])C=[O,S])])[#7X3;!$(N([#6X3]=[#7X2])C=[O,S])]),$([H0](-[NX3;!$(N([#6X3]=[#7X2])C=[O,S])])=,:[#7X2;!$(N(=[#6X3][#7X3])C=[O,S])])] 0
[CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1] 0
[#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1] 0
[$([$([#6X3][#6]),$([#6X3H])](=[#7X2v3])[#7X3v3][#7X3v3]),$([$([#6X3][#6]),$([#6X3H])]([#7X3v3])=[#7X2v3][#7X3v3])] 0
[NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[OX2H,OX1-] 0
[OX2H][C][CX3](=[OX1])[OX2H,OX1-] 0
[NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])] 0
[NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[OX2H,OX1-] 0
[NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])] 0
[#6][OX2][CX4;$(C[#6]),$([CH])]([OX2][#6])[OX2][#6] 0
[CX3]=[CX2]=[OX1] 0
[#7X2,#8X3,#16X2;$(*[#6,#14])][#6X3]([#7X2,#8X3,#16X2;$(*[#6,#14])])=[#6X3] 0
[NX1]#[CX2] 0
[CX1-]#[NX2+] 0
[#6X3](=[OX1])[#6X3]=,:[#6X3][#7,#8,#16,F,Cl,Br,I] 0
[#6X3](=[OX1])[#6X3]=,:[#6X3][$([OX2H]),$([OX1-])] 0
[#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!$(C=[O,N,S])] 0
[#6X3](=[OX1])[#6X3]=,:[#6X3][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1] 0
[#6;!$(C=[O,N,S])][#8X2][#6X3](=[OX1])[#8X2][#6;!$(C=[O,N,S])] 0
[#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[OX2][FX1,ClX1,BrX1,IX1] 0
[#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[$([OX2H]),$([OX1-])] 0
[!#6][#6X3](=[!#6])[!#6] 0
[#6;!$(C=[O,N,S])][#8X2][#6X3](=[SX1])[#8X2][#6;!$(C=[O,N,S])] 0
[#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[OX2][FX1,ClX1,BrX1,IX1] 0
[#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[$([OX2H]),$([OX1-])] 0
[#7X3;!$([#7][!#6])][#6X3](=[OX1])[#7X3;!$([#7][!#6])] 0
[#7X3;!$([#7][!#6])][#6X3](=[SX1])[#7X3;!$([#7][!#6])] 0
[#7X2;!$([#7][!#6])]=,:[#6X3]([#8X2&!$([#8][!#6]),OX1-])[#7X3;!$([#7][!#6])] 0
[#7X2;!$([#7][!#6])]=,:[#6X3]([#16X2&!$([#16][!#6]),SX1-])[#7X3;!$([#7][!#6])] 0
[N;v3X3,v4X4+][CX3](=[N;v3X2,v4X3+])[N;v3X3,v4X4+] 0
[NX3]C(=[OX1])[O;X2H,X1-] 0
[#7X3][#6](=[OX1])[#8X2][#6] 0
[#7X3][#6](=[OX1])[#7X3][#6](=[OX1])[#7X3] 0
[#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1] 0
[#7X3][#7X3][#6X3]([#7X3][#7X3])=[OX1] 0
[#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1] 0
[#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[OX1] 0
[#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1] 0
[#7X3][#7X3][#6X3]([#7X3][#7X3])=[SX1] 0
[#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1] 0
[#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[SX1] 0
[NX2]=[CX2]=[OX1] 0
[OX2][CX2]#[NX1] 0
[NX2]=[CX2]=[SX1] 0
[SX2][CX2]#[NX1] 0
[NX2]=[CX2]=[NX2] 0
[CX4H0]([O,S,#7])([O,S,#7])([O,S,#7])[O,S,#7,F,Cl,Br,I] 0
[OX2H][c] 0
[OX2H][c][c][OX2H] 0
[Cl][c] 0
[F][c] 0
[Br][c] 0
[I][c] 0
[SX2H][c] 0
[c]=[NX2;$([H1]),$([H0][#6;!$([C]=[N,S,O])])] 0
[c]=[OX1] 0
[c]=[SX1] 0
[nX3H1+0] 0
[nX3H0+0] 0
[nX2,nX3+] 0
[o] 0
[sX2] 0
[a;!c] 0
[NX2](=[OX1])[O;$([X2]),$([X1-])] 0
[SX2][NX2]=[OX1] 0
[$([NX3](=[OX1])(=[OX1])[O;$([X2]),$([X1-])]),$([NX3+]([OX1-])(=[OX1])[O;$([X2]),$([X1-])])] 0
[$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8] 0
[NX2](=[OX1])[!#7;!#8] 0
[NX1]~[NX2]~[NX2,NX1] 0
[CX3](=[OX1])[NX2]~[NX2]~[NX1] 0
[$([#6]=[NX2+]=[NX1-]),$([#6-]-[NX2+]#[NX1])] 0
[#6][NX2+]#[NX1] 0
[#7;!$(N*=O)][NX2]=[OX1] 0
[NX2](=[OX1])N-*=O 0
[$([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])] 0
[NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])] 0
[NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX2]=[#6] 0
[NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][OX2;$([H1]),$(O[#6;!$(C=[N,O,S])])] 0
[$([SX4](=[OX1])(=[OX1])([#6])[#6]),$([SX4+2]([OX1-])([OX1-])([#6])[#6])] 0
[$([SX3](=[OX1])([#6])[#6]),$([SX3+]([OX1-])([#6])[#6])] 0
[S+;!$([S]~[!#6]);!$([S]*~[#7,#8,#15,#16])] 0
[SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] 0
[SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] 0
[SX4](=[OX1])(=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] 0
[SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] 0
[SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[SX4](=[OX1])(=[OX1])([#7X3][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] 0
[SX4D4](=[!#6])(=[!#6])([!#6])[!#6] 0
[SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[$([OX2H]),$([OX1-])] 0
[SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[OX2][#6;!$(C=[O,N,S])] 0
[SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[FX1,ClX1,BrX1,IX1] 0
[SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6] 0
[SX3;$([H1]),$([H0][#6])](=[OX1])[$([OX2H]),$([OX1-])] 0
[SX3;$([H1]),$([H0][#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[SX3;$([H1]),$([H0][#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])] 0
[SX3;$([H1]),$([H0][#6])](=[OX1])[FX1,ClX1,BrX1,IX1] 0
[SX3;$([H1]),$([H0][#6])](=[!#6])[!#6] 0
[SX2;$([H1]),$([H0][#6])][$([OX2H]),$([OX1-])] 0
[SX2;$([H1]),$([H0][#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[SX2;$([H1]),$([H0][#6])][OX2][#6;!$(C=[O,N,S])] 0
[SX2;$([H1]),$([H0][#6])][FX1,ClX1,BrX1,IX1] 0
[SX2;$([H1]),$([H0][#6])][!#6] 0
[PX3;$([H3]),$([H2][#6]),$([H1]([#6])[#6]),$([H0]([#6])([#6])[#6])] 0
[PX4;$([H3]=[OX1]),$([H2](=[OX1])[#6]),$([H1](=[OX1])([#6])[#6]),$([H0](=[OX1])([#6])([#6])[#6])] 0
[P+;!$([P]~[!#6]);!$([P]*~[#7,#8,#15,#16])] 0
[PX4;$([H3]=[CX3]),$([H2](=[CX3])[#6]),$([H1](=[CX3])([#6])[#6]),$([H0](=[CX3])([#6])([#6])[#6])] 0
[PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] 0
[PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] 0
[PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] 0
[PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX4;$([H1]),$([H0][#6])](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX4;$([H1]),$([H0][#6])](=[!#6])([!#6])[!#6] 0
[PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] 0
[PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] 0
[PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] 0
[PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] 0
[PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX4D4](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX4D4](=[!#6])([!#6])([!#6])[!#6] 0
[PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[$([OX2H]),$([OX1-])] 0
[PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])] 0
[PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[!#6])[!#6] 0
[PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] 0
[PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] 0
[PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] 0
[PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX3;$([H1]),$([H0][#6])]([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX3;$([D2]),$([D3][#6])]([!#6])[!#6] 0
[PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][$([OX2H]),$([OX1-])] 0
[PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][OX2][#6;!$(C=[O,N,S])] 0
[PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] 0
[PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][!#6] 0
[SiX4]([#6])([#6])([#6])[#6] 0
[SiX4;$([H1]([#6])([#6])[#6]),$([H2]([#6])[#6]),$([H3][#6]),$([H4])] 0
[SiX4]([FX1,ClX1,BrX1,IX1])([#6])([#6])[#6] 0
[SiX4]([!#6])([#6])([#6])[#6] 0
[SiX4]([!#6])([!#6])([#6])[#6] 0
[SiX4]([!#6])([!#6])([!#6])[#6] 0
[SiX4]([!#6])([!#6])([!#6])[!#6] 0
[BX3]([#6])([#6])[#6] 0
[BX3]([!#6])([!#6])[!#6] 0
[BX3]([!#6])([!#6])[!#6] 0
[BH1,BH2,BH3,BH4] 0
[BX4] 0
a 0
[!#6;!R0] 0
[OX2r3]1[#6r3][#6r3]1 0
[NX3H1r3]1[#6r3][#6r3]1 0
[D4R;$(*(@*)(@*)(@*)@*)] 0
[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])] 0
[R;$(*(@*)(@*)@*);!$([D4R;$(*(@*)(@*)(@*)@*)]);!$([R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])])] 0
[OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)] 0
[OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] 0
[OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C(O)@C1)] 0
[OX2;$([r5]1@C(!@[OX2H1])@C@C@C1),$([r6]1@C(!@[OX2H1])@C@C@C@C1)] 0
[OX2;$([r5]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] 0
[OX2;$([r5]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] 0
*=*[*]=,#,:[*] 0
*#*[*]=,#,:[*] 0
*/[D2]=[D2]/* 0
*/[D2]=[D2]/* 0
[$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))][#8X2][$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))] 0
[FX1,ClX1,BrX1,IX1][!#6] 0
[F,Cl,Br,I;!$([X1]);!$([X0-])] 0
[FX1][CX4;!$([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1]) 0
[#6]~[#7,#8,#16] 0
[!+0] 0
[-1,-2,-3,-4,-5,-6,-7] 0
[+1,+2,+3,+4,+5,+6,+7] 0
#([-1,-2,-3,-4,-5,-6,-7]).([+1,+2,+3,+4,+5,+6,+7]) 0
[$([#7X2,OX1,SX1]=*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=*),$([#7X3,OX2,SX2;!H0]*:n)] 0
[$([#7X2,OX1,SX1]=,:**=,:*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=**=*),$([#7X3,OX2,SX2;!H0]*=,:**:n)] 0
[!$(*#*)&!D1]-!@[!$(*#*)&!D1] 0
[CX3]=[CX3][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])] 0
[CX3](=[OX1])[NX2]=[NX2][CX3](=[OX1]) 0
[$([CX4;!$([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)] 0
[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]);!$([*+0][S,O;X1-])])[$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])] 0
[$([*@](~*)(~*)(*)*),$([*@H](*)(*)*),$([*@](~*)(*)*),$([*@H](~*)~*)] 0
# FP3 fingerprints (https://github.com/openbabel/openbabel/blob/master/data/patterns.txt)
[+] 0
[-] 0
[#6][CX3](=O) 0
[CX3H1](=O)[#6] 0
[#6][CX3](=O)[#6] 0
[#6][CX3](=S) 0
[CX3H1](=S) 0
[#6]C(=[S])[#6] 0
[CX3]=N([#6,#1])[#6,#1] 0
[#6,#1]C([#6,#1])=[N][N]([#6,#1])[#6,#1] 0
[#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[O])[N]([#6,#1])[#6,#1] 0
[#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[S])[N]([#6,#1])[#6,#1] 0
[#6,#1]C([#6,#1])=[N][OH] 0
[#6,#1]C([#6,#1])=[N][O][#6] 0
[CX3]=C=O 0
[CX3]=C=O 0
[#6,#1]C([#6,#1])([OH])([OH]) 0
[#6,#1]C([#6,#1])([OH])(O[#6]) 0
[#6,#1]C([#6,#1])(O[#6])(O[#6]) 0
[#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])(O[#6]) 0
[#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])(N([#6,#1])[#6,#1]) 0
[#6,#1]C([#6,#1])(N([#6,#1])[#6,#1])([S][#6]) 0
[#6,#1]C([#6,#1])([S][#6])([S][#6]) 0
[#6,#1]C([#6,#1])=C([#6,#1])N([#6,#1])[#6,#1] 0
[#6,#1]C([#6,#1])=C([#6,#1])[OH] 0
[#6,#1]C([#6,#1])=C([#6,#1])O[#6] 0
[#6][OH] 0
C[OH] 0
[#6][CH2][OH] 0
[#6][CH]([#6])[OH] 0
[#6][C]([#6])([#6])[OH] 0
[#6,#1]C([#6,#1])([OH])C([#6,#1])([#6,#1])[OH] 0
[#6,#1]C([#6,#1])([OH])C([#6,#1])([#6,#1])[NH2] 0
c[OH] 0
[OH]cc[OH] 0
[OH]C=C[OH] 0
[#6]O[#6] 0
COC 0
cOC 0
cOc 0
[#6]S[#6] 0
[#6]SS[#6] 0
[#6]OO[#6] 0
[#6]O[OH] 0
[a] 0
[!#6;$([N,O,S,F,Cl,Br,I,P])] 0
[!#6;!$([+0]);!$([F,Cl,Br,I]);!$([o,s,nX3]);!$([Nv5,Pv5,Sv4,Sv6])] 0
[$([N,O;!H0]),$(N(C)(C)C)] 0
[R] 0
[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C[$([O;$([H1&-0,H0&-1])])]);$(C[#6,#1])])] 0
[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C(=O)O[#6]);$(C[#6,#1])])] 0
[$([N;+0,+1;$(N(=O)~[O;H0;-0,-1])])] 0
[$([C;$(C#[N;D1])])] 0
[$([N;!$(N*=[!#6])]);$(N[$([a])]);!$(N~[!#6])] 0
[$([N;$(N[$([$([C;$(C=[$([O;D1;$(O=C)])])]);$(C(=O)(N)N)])])])] 0
# PubChem Fingerprints
C-C-C#C 0
O-C-C=N 0
O-C-C=O 0
N:C-S-[#1] 0
N-C-C=C 0
O=S-C-C 0
N#C-C=C 0
C=N-N-C 0
O=S-C-N 0
S-S-C:C 0
C:C-C=C 0
S:C:C:C 0
C:N:C-C 0
S-C:N:C 0
S:C:C:N 0
S-C=N-C 0
C-O-C=C 0
N-N-C:C 0
S-C=N-[#1] 0
S-C-S-C 0
C:S:C-C 0
O-S-C:C 0
C:N-C:C 0
N-S-C:C 0
N-C:N:C 0
N:C:C:N 0
N-C:N:N 0
N-C=N-C 0
N-C=N-[#1] 0
N-C-S-C 0
C-C-C=C 0
C-N:C-[#1] 0
N-C:O:C 0
O=C-C:C 0
O=C-C:N 0
C-N-C:C 0
N:N-C-[#1] 0
O-C:C:N 0
O-C=C-C 0
N-C:C:N 0
C-S-C:C 0
Cl-C:C-C 0
N-C=C-[#1] 0
Cl-C:C-[#1] 0
N:C:N-C 0
Cl-C:C-O 0
C-C:N:C 0
C-C-S-C 0
S=C-N-C 0
Br-C:C-C 0
[#1]-N-N-[#1] 0
S=C-N-[#1] 0
C-[As]-O-[#1] 0
S:C:C-[#1] 0
O-N-C-C 0
N-N-C-C 0
[#1]-C=C-[#1] 0
N-N-C-N 0
O=C-N-N 0
N=C-N-C 0
C=C-C:C 0
C:N-C-[#1] 0
C-N-N-[#1] 0
N:C:C-C 0
C-C=C-C 0
[As]-C:C-[#1] 0
Cl-C:C-Cl 0
C:C:N-[#1] 0
[#1]-N-C-[#1] 0
Cl-C-C-Cl 0
N:C-C:C 0
S-C:C-C 0
S-C:C-[#1] 0
S-C:C-N 0
S-C:C-O 0
O=C-C-C 0
O=C-C-N 0
O=C-C-O 0
N=C-C-C 0
N=C-C-[#1] 0
C-N-C-[#1] 0
O-C:C-C 0
O-C:C-[#1] 0
O-C:C-N 0
O-C:C-O 0
N-C:C-C 0
N-C:C-[#1] 0
N-C:C-N 0
O-C-C:C 0
N-C-C:C 0
Cl-C-C-C 0
Cl-C-C-O 0
C:C-C:C 0
O=C-C=C 0
Br-C-C-C 0
N=C-C=C 0
C=C-C-C 0
N:C-O-[#1] 0
O=N-C:C 0
O-C-N-[#1] 0
N-C-N-C 0
Cl-C-C=O 0
Br-C-C=O 0
O-C-O-C 0
C=C-C=C 0
C:C-O-C 0
O-C-C-N 0
O-C-C-O 0
N#C-C-C 0
N-C-C-N 0
C:C-C-C 0
[#1]-C-O-[#1] 0
N:C:N:C 0
O-C-C=C 0
O-C-C:C-C 0
O-C-C:C-O 0
N=C-C:C-[#1] 0
C:C-N-C:C 0
C-C:C-C:C 0
O=C-C-C-C 0
O=C-C-C-N 0
O=C-C-C-O 0
C-C-C-C-C 0
Cl-C:C-O-C 0
C:C-C=C-C 0
C-C:C-N-C 0
C-S-C-C-C 0
N-C:C-O-[#1] 0
O=C-C-C=O 0
C-C:C-O-C 0
C-C:C-O-[#1] 0
Cl-C-C-C-C 0
N-C-C-C-C 0
N-C-C-C-N 0
C-O-C-C=C 0
C:C-C-C-C 0
N=C-N-C-C 0
O=C-C-C:C 0
Cl-C:C:C-C 0
[#1]-C-C=C-[#1] 0
N-C:C:C-C 0
N-C:C:C-N 0
O=C-C-N-C 0
C-C:C:C-C 0
C-O-C-C:C 0
O=C-C-O-C 0
O-C:C-C-C 0
N-C-C-C:C 0
C-C-C-C:C 0
Cl-C-C-N-C 0
C-O-C-O-C 0
N-C-C-N-C 0
N-C-O-C-C 0
C-N-C-C-C 0
C-C-O-C-C 0
N-C-C-O-C 0
C:C:N:N:C 0
C-C-C-O-[#1] 0
C:C-C-C:C 0
O-C-C=C-C 0
C:C-O-C-C 0
N-C:C:C:N 0
O=C-O-C:C 0
O=C-C:C-C 0
O=C-C:C-N 0
O=C-C:C-O 0
C-O-C:C-C 0
O=[As]-C:C:C 0
C-N-C-C:C 0
S-C:C:C-N 0
O-C:C-O-C 0
O-C:C-O-[#1] 0
C-C-O-C:C 0
N-C-C:C-C 0
C-C-C:C-C 0
N-N-C-N-[#1] 0
C-N-C-N-C 0
O-C-C-C-C 0
O-C-C-C-N 0
O-C-C-C-O 0
C=C-C-C-C 0
O-C-C-C=C 0
O-C-C-C=O 0
[#1]-C-C-N-[#1] 0
C-C=N-N-C 0
O=C-N-C-C 0
O=C-N-C-[#1] 0
O=C-N-C-N 0
O=N-C:C-N 0
O=N-C:C-O 0
O=C-N-C=O 0
O-C:C:C-C 0
O-C:C:C-N 0
O-C:C:C-O 0
N-C-N-C-C 0
O-C-C-C:C 0
C-C-N-C-C 0
C-N-C:C-C 0
C-C-S-C-C 0
O-C-C-N-C 0
C-C=C-C-C 0
O-C-O-C-C 0
O-C-C-O-C 0
O-C-C-O-[#1] 0
C-C=C-C=C 0
N-C:C-C-C 0
C=C-C-O-C 0
C=C-C-O-[#1] 0
C-C:C-C-C 0
Cl-C:C-C=O 0
Br-C:C:C-C 0
O=C-C=C-C 0
O=C-C=C-[#1] 0
O=C-C=C-N 0
N-C-N-C:C 0
Br-C-C-C:C 0
N#C-C-C-C 0
C-C=C-C:C 0
C-C-C=C-C 0
C-C-C-C-C-C 0
O-C-C-C-C-C 0
O-C-C-C-C-O 0
O-C-C-C-C-N 0
N-C-C-C-C-C 0
O=C-C-C-C-C 0
O=C-C-C-C-N 0
O=C-C-C-C-O 0
O=C-C-C-C=O 0
C-C-C-C-C-C-C 0
O-C-C-C-C-C-C 0
O-C-C-C-C-C-O 0
O-C-C-C-C-C-N 0
O=C-C-C-C-C-C 0
O=C-C-C-C-C-O 0
O=C-C-C-C-C=O 0
O=C-C-C-C-C-N 0
C-C-C-C-C-C-C-C 0
C-C-C-C-C-C(C)-C 0
O-C-C-C-C-C-C-C 0
O-C-C-C-C-C(C)-C 0
O-C-C-C-C-C-O-C 0
O-C-C-C-C-C(O)-C 0
O-C-C-C-C-C-N-C 0
O-C-C-C-C-C(N)-C 0
O=C-C-C-C-C-C-C 0
O=C-C-C-C-C(O)-C 0
O=C-C-C-C-C(=O)-C 0
O=C-C-C-C-C(N)-C 0
C-C(C)-C-C 0
C-C(C)-C-C-C 0
C-C-C(C)-C-C 0
C-C(C)(C)-C-C 0
C-C(C)-C(C)-C 0
Cc1ccc(C)cc1 0
Cc1ccc(O)cc1 0
Cc1ccc(S)cc1 0
Cc1ccc(N)cc1 0
Cc1ccc(Cl)cc1 0
Cc1ccc(Br)cc1 0
Oc1ccc(O)cc1 0
Oc1ccc(S)cc1 0
Oc1ccc(N)cc1 0
Oc1ccc(Cl)cc1 0
Oc1ccc(Br)cc1 0
Sc1ccc(S)cc1 0
Sc1ccc(N)cc1 0
Sc1ccc(Cl)cc1 0
Sc1ccc(Br)cc1 0
Nc1ccc(N)cc1 0
Nc1ccc(Cl)cc1 0
Nc1ccc(Br)cc1 0
Clc1ccc(Cl)cc1 0
Clc1ccc(Br)cc1 0
Brc1ccc(Br)cc1 0
Cc1cc(C)ccc1 0
Cc1cc(O)ccc1 0
Cc1cc(S)ccc1 0
Cc1cc(N)ccc1 0
Cc1cc(Cl)ccc1 0
Cc1cc(Br)ccc1 0
Oc1cc(O)ccc1 0
Oc1cc(S)ccc1 0
Oc1cc(N)ccc1 0
Oc1cc(Cl)ccc1 0
Oc1cc(Br)ccc1 0
Sc1cc(S)ccc1 0
Sc1cc(N)ccc1 0
Sc1cc(Cl)ccc1 0
Sc1cc(Br)ccc1 0
Nc1cc(N)ccc1 0
Nc1cc(Cl)ccc1 0
Nc1cc(Br)ccc1 0
Clc1cc(Cl)ccc1 0
Clc1cc(Br)ccc1 0
Brc1cc(Br)ccc1 0
Cc1c(C)cccc1 0
Cc1c(O)cccc1 0
Cc1c(S)cccc1 0
Cc1c(N)cccc1 0
Cc1c(Cl)cccc1 0
Cc1c(Br)cccc1 0
Oc1c(O)cccc1 0
Oc1c(S)cccc1 0
Oc1c(N)cccc1 0
Oc1c(Cl)cccc1 0
Oc1c(Br)cccc1 0
Sc1c(S)cccc1 0
Sc1c(N)cccc1 0
Sc1c(Cl)cccc1 0
Sc1c(Br)cccc1 0
Nc1c(N)cccc1 0
Nc1c(Cl)cccc1 0
Nc1c(Br)cccc1 0
Clc1c(Cl)cccc1 0
Clc1c(Br)cccc1 0
Brc1c(Br)cccc1 0
CC1CCC(C)CC1 0
CC1CCC(O)CC1 0
CC1CCC(S)CC1 0
CC1CCC(N)CC1 0
CC1CCC(Cl)CC1 0
CC1CCC(Br)CC1 0
OC1CCC(O)CC1 0
OC1CCC(S)CC1 0
OC1CCC(N)CC1 0
OC1CCC(Cl)CC1 0
OC1CCC(Br)CC1 0
SC1CCC(S)CC1 0
SC1CCC(N)CC1 0
SC1CCC(Cl)CC1 0
SC1CCC(Br)CC1 0
NC1CCC(N)CC1 0
NC1CCC(Cl)CC1 0
NC1CCC(Br)CC1 0
ClC1CCC(Cl)CC1 0
ClC1CCC(Br)CC1 0
BrC1CCC(Br)CC1 0
CC1CC(C)CCC1 0
CC1CC(O)CCC1 0
CC1CC(S)CCC1 0
CC1CC(N)CCC1 0
CC1CC(Cl)CCC1 0
CC1CC(Br)CCC1 0
OC1CC(O)CCC1 0
OC1CC(S)CCC1 0
OC1CC(N)CCC1 0
OC1CC(Cl)CCC1 0
OC1CC(Br)CCC1 0
SC1CC(S)CCC1 0
SC1CC(N)CCC1 0
SC1CC(Cl)CCC1 0
SC1CC(Br)CCC1 0
NC1CC(N)CCC1 0
NC1CC(Cl)CCC1 0
NC1CC(Br)CCC1 0
ClC1CC(Cl)CCC1 0
ClC1CC(Br)CCC1 0
BrC1CC(Br)CCC1 0
CC1C(C)CCCC1 0
CC1C(O)CCCC1 0
CC1C(S)CCCC1 0
CC1C(N)CCCC1 0
CC1C(Cl)CCCC1 0
CC1C(Br)CCCC1 0
OC1C(O)CCCC1 0
OC1C(S)CCCC1 0
OC1C(N)CCCC1 0
OC1C(Cl)CCCC1 0
OC1C(Br)CCCC1 0
SC1C(S)CCCC1 0
SC1C(N)CCCC1 0
SC1C(Cl)CCCC1 0
SC1C(Br)CCCC1 0
NC1C(N)CCCC1 0
NC1C(Cl)CCCC1 0
NC1C(Br)CCCC1 0
ClC1C(Cl)CCCC1 0
ClC1C(Br)CCCC1 0
BrC1C(Br)CCCC1 0
CC1CC(C)CC1 0
CC1CC(O)CC1 0
CC1CC(S)CC1 0
CC1CC(N)CC1 0
CC1CC(Cl)CC1 0
CC1CC(Br)CC1 0
OC1CC(O)CC1 0
OC1CC(S)CC1 0
OC1CC(N)CC1 0
OC1CC(Cl)CC1 0
OC1CC(Br)CC1 0
SC1CC(S)CC1 0
SC1CC(N)CC1 0
SC1CC(Cl)CC1 0
SC1CC(Br)CC1 0
NC1CC(N)CC1 0
NC1CC(Cl)CC1 0
NC1CC(Br)CC1 0
ClC1CC(Cl)CC1 0
ClC1CC(Br)CC1 0
BrC1CC(Br)CC1 0
CC1C(C)CCC1 0
CC1C(O)CCC1 0
CC1C(S)CCC1 0
CC1C(N)CCC1 0
CC1C(Cl)CCC1 0
CC1C(Br)CCC1 0
OC1C(O)CCC1 0
OC1C(S)CCC1 0
OC1C(N)CCC1 0
OC1C(Cl)CCC1 0
OC1C(Br)CCC1 0
SC1C(S)CCC1 0
SC1C(N)CCC1 0
SC1C(Cl)CCC1 0
SC1C(Br)CCC1 0
NC1C(N)CCC1 0
NC1C(Cl)CC1 0
NC1C(Br)CCC1 0
ClC1C(Cl)CCC1 0
ClC1C(Br)CCC1 0
BrC1C(Br)CCC1 0
# Klekota–Roth fingerprints
[!#1][CH]([!#1])[!#1] 0
[!#1][CH]([!#1])[CH]([!#1])[!#1] 0
[!#1][CH]([!#1])[CH]([!#1])C([CH3])([CH3])[CH3] 0
[!#1][CH]([!#1])[CH](C(=O)O[CH3])C(=O)O[CH3] 0
[!#1][CH]([!#1])[CH]1[CH2][CH]([CH]([!#1])[!#1])[CH]([CH]1C(=O)[!#1])C(=O)[OH] 0
[!#1][CH]([!#1])[CH2][CH]([CH]([CH2][CH]([!#1])[!#1])C(=O)[!#1])C(=O)[!#1] 0
[!#1][CH]([!#1])[CH2][CH2][CH3] 0
[!#1][CH]([!#1])[CH2][CH2]C([!#1])([!#1])[CH3] 0
[!#1][CH]([!#1])[CH2]C(=N[NH]C(=S)[NH2])[CH2][CH3] 0
[!#1][CH]([!#1])[CH2]C(=O)[!#1] 0
[!#1][CH]([!#1])[CH2]C(=O)[CH2][CH3] 0
[!#1][CH]([!#1])[CH2]C(=O)[CH3] 0
[!#1][CH]([!#1])[CH2]N([!#1])[CH2][CH]([!#1])[!#1] 0
[!#1][CH]([!#1])[CH3] 0
[!#1][CH]([!#1])[N+](=O)[O-] 0
[!#1][CH]([!#1])[NH]C(=O)[!#1] 0
[!#1][CH]([!#1])[OH] 0
[!#1][CH]([!#1])C([!#1])([!#1])[!#1] 0
[!#1][CH]([!#1])C([!#1])([CH3])[CH3] 0
[!#1][CH]([!#1])C(=O)[!#1] 0
[!#1][CH]([!#1])C(=O)[CH]([!#1])[!#1] 0
[!#1][CH]([!#1])C(=O)[CH2]C([CH3])([CH3])[CH2]C([!#1])([!#1])[!#1] 0
[!#1][CH]([!#1])C(=O)[CH3] 0
[!#1][CH]([!#1])C(=O)[NH][NH]C(=O)[CH2][CH2][CH2][CH2][CH2][CH2][CH3] 0
[!#1][CH]([!#1])C(=O)[OH] 0
[!#1][CH]([!#1])C(=O)c1[cH][cH][cH][cH][cH]1 0
[!#1][CH]([!#1])C(=O)c1[cH][cH]c([!#1])[cH][cH]1 0
[!#1][CH]([!#1])C(=O)c1[cH][cH]c(Cl)[cH][cH]1 0
[!#1][CH]([!#1])C(=O)c1c([CH3])[cH]c([CH3])[nH]c1=O 0
[!#1][CH]([!#1])C(=O)c1c([CH3])[nH]c2[cH][cH][cH][cH]c12 0
[!#1][CH]([!#1])C(=O)c1c([OH])[cH]c([CH3])oc1=O 0
[!#1][CH]([!#1])C(=O)O[CH2][CH2]N([CH2][CH3])[CH2][CH3] 0
[!#1][CH]([!#1])c1[cH][cH][cH][cH][cH]1 0
[!#1][CH]([!#1])c1[cH][cH][cH][cH]c1[!#1] 0
[!#1][CH]([!#1])c1[cH][cH][cH][cH]c1[N+](=O)[O-] 0
[!#1][CH]([!#1])c1[cH][cH][cH][cH]c1[OH] 0
[!#1][CH]([!#1])c1[cH][cH][cH][cH]c1Cl 0
[!#1][CH]([!#1])c1[cH][cH][cH][cH]c1F 0
[!#1][CH]([!#1])c1[cH][cH][cH][cH]c1N([!#1])c2[cH][cH][cH][cH]c2[CH]([!#1])[!#1] 0
[!#1][CH]([!#1])c1[cH][cH][cH]c([cH]1)[N+](=O)[O-] 0
[!#1][CH]([!#1])c1[cH][cH][cH]c(Br)[cH]1 0
[!#1][CH]([!#1])c1[cH][cH][cH]n[cH]1 0