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rasayan-tox21 / data /toxicophores_validated.json
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Initial commit: Rasayan Tox21 SNN Ensemble
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 [
[
"tox_TA1000",
"P=[S,#6]"
],
[
"tox_TA1001",
"c1c(F)c(F)c(F)c(F)c1(F)"
],
[
"tox_TA1006",
"[CX4]C(=O)O[#6][!#1]"
],
[
"tox_TA1007",
"[CX4]C(=O)C"
],
[
"tox_TA1008",
"[CX4][NX3]([CX4])c1cc([$([CX4]),$(O[CX4][CX4])])c([#7])[cH]c1"
],
[
"tox_TA1009",
"[CX4][NX3]([CX4])c1c[cH]c([#7])[cH]c1"
],
[
"tox_TA1010",
"[CX4][NX3]([CX4])c1ccc(C=C)cc1"
],
[
"tox_TA1011",
"[CX4][NH]c1ccc(O[CX4])cc1"
],
[
"tox_TA1012",
"[CX4]N([CX4])c1ccc(O[CX4])cc1"
],
[
"tox_TA1013",
"[CX4]N([CX4])c1ccc([CX4][$([OH]),$(C=[C!H0]),$(N[CX4])])cc1"
],
[
"tox_TA1014",
"[CX4]N([C!H0])c1[cH][cH]c([$([C!H0!H1]),$([C!H0][C!H0])])[cH][cH]1"
],
[
"tox_TA1018",
"C1(=C)C(=O)[#7,#8,#15,#16]N=C1"
],
[
"tox_TA1019",
"C1(=S)NC(=O)C(=[#6])S1"
],
[
"tox_TA1020",
"[#7,#8,#15,#16]~C1~[#7,#8,#15,#16]~C[#7,#8,#15,#16][CX3](=[#7,#8,#15,#16])[CX3]1(=[C!H0])"
],
[
"tox_TA1021",
"C1CC(=O)NC(=O)C1"
],
[
"tox_TA1022",
"[CD1][CD2][CD2][CD2][CD2][CX4]"
],
[
"tox_TA1023",
"[OH]c1c(C=NN)cccc1"
],
[
"tox_TA1024",
"[OH]c1ccc(C=NN)cc1"
],
[
"tox_TA1025",
"[#6][#6](=[#7,#8,#15,#16])[#6](=[#7,#8,#15,#16])[#6,Sv6]"
],
[
"tox_TA1027",
"[nH]1c([$([CH2]),$([C!H0]N),$([CD3]([CH2])[NH][CH2]),$([CD3]([CH2])[CD2][NH][CH2]),$([#6]=,:[#7,#8,#15,#16])])c([CX4!H0])c2[cH]cccc12"
],
[
"tox_TA1029",
"[r10,r11,r12,r13,r14,r15,r16,r17,r18,r19,r20]"
],
[
"tox_TA1030",
"[OH]c1c([CX4][#7])cccc1"
],
[
"tox_TA1034",
"N1(c2[!#1]cccc2)C([CX4])=C[C!H0]=C1[CX4]"
],
[
"tox_TA1035",
"[#7,#8,#15,#16]=[#6]1-,:[#6]=,:[#6]-,:[#6](=[#7,#8,#15,#16])-,:[#6]=,:[#6]1"
],
[
"tox_TA1038",
"c[CX4](c)c"
],
[
"tox_TA1039",
"[CH2,CH3]C#C[CH2,CH3]"
],
[
"tox_TA1040",
"[CX3](=[OX1])[CX4]([#1,Cl,Br,I])([#1,Cl,Br,I])[Cl,Br,I]"
],
[
"tox_TA1041",
"[#6,#1][CX3]([H])=[OX1]"
],
[
"tox_TA1043",
"[c,n]1[c,n][c,n]c2[c,n]c3[c,n][c,n][c,n][c,n]c3[c,n]c2c1"
],
[
"tox_TA1044",
"[#6]-[$([NX2]=[NX2+]=[NX1-]),$([NX2]=[NX2+]=N)]"
],
[
"tox_TA1047",
"c1([OH1])c([OH1])cccc1"
],
[
"tox_TA1050",
"C1OC1"
],
[
"tox_TA1051",
"[C!H0]([#1,#6,#7,#8,#16])[CX4]([#1,Cl,Br,I])([#1,Cl,Br,I])[Cl,Br,I]"
],
[
"tox_TA1054",
"c1([F,Cl,Br,I])n[c,n][c,n][c,n][c,n]1"
],
[
"tox_TA1055",
"[CH3][CH2][CH2][CH2][CH2][CH2][CH2,CH3]"
],
[
"tox_TA1056",
"[NX3!H0]([#1,#6])[NX3!H0]([#1,#6])"
],
[
"tox_TA1057",
"[NX3]([#1,#6])([#1,#6])[NX2]=[CX3!H0]([#1,#6])"
],
[
"tox_TA1058",
"[$([OX1-][#7+]1=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]1),$([OX1]=[#7v5]1=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]1)]"
],
[
"tox_TA1059",
"[$([OX1-][#7+]1=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]-,:[#6,#7,#8,#16]1),$([OX1]=[#7v5]1=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]-,:[#6,#7,#8,#16]1)]"
],
[
"tox_TA1060",
"[#15&0]"
],
[
"tox_TA1065",
"[Pv5X4](=[OX1])([OX2])([OX2])[#6]"
],
[
"tox_TA1066",
"[#15]=O"
],
[
"tox_TA1067",
"[#6][#7+]1=,:[#6]-,:[#6,#7]=,:[#6]-,:[#6,#7]=,:[#6]1"
],
[
"tox_TA1069",
"[#6]1(=[OX1])-,:[#6]=,:[#6]-,:[#6](=[OX1])-,:[#6]=,:[#6]1"
],
[
"tox_TA1070",
"[Sv6X4](=[OX1])(=[OX1])([#8])[#6,#8]"
],
[
"tox_TA1073",
"[#6&!$(C(=[OX1,SX1,NX2]))][SX2H1]"
],
[
"tox_TA1075",
"[NX3]([#1,#6,#7])([#1,#6])[CX3](=[SX1])[NX3]([#1,#6,#7])([#1,#6])"
],
[
"tox_TA1076",
"[#6][#7+]1=,:[#6]-,:[#7,#8,#16]-,:[#6]=,:[#6]1"
],
[
"tox_TA1079",
"[CX4][F,Cl,Br,I]"
],
[
"tox_TA1082",
"[$(c([F,Cl,Br,I])c[$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$(c([F,Cl,Br,I])aac[$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$(c([F,Cl,Br,I])n),$(c([F,Cl,Br,I])aan)]"
],
[
"tox_TA1084",
"[$([#1,#6][CX3]([H])=[OX1]),$([#7]([#1,#6])([#1,#6])[CX3H1]=[OX1])]"
],
[
"tox_TA1085",
"[#1,#6][NX3]([#1,#6])[NX3]([#1,#6])[#1,#6]"
],
[
"tox_TA1086",
"[$(*-[NX2-]-[NX2+]#[NX1]),$(*-[NX2]=[NX2+]=[NX1-]),$(*-[NX2]=[NX2+]=N)]"
],
[
"tox_TA1088",
"[$([NX4,$([NX4+])]([#1,#6])([#1,#6])([#1,#6])[#1,#6]),$([OX1-,OH1][#7X4+]([*])([*])([*])),$([OX1]=[#7X4v5]([*])([*])([*])),$([OX1]=[Nv5X3&!$([Nv5X3](=[OX1])=[OX1])](=[*])([*])),$([OX1-,OH1][#7X3+R](~[R])(~[R])),$([OX1]=[#7v5X3R](~[R])(~[R]))]"
],
[
"tox_TA1089",
"[NX2]=[OX1]"
],
[
"tox_TA1091",
"[OX2]1[CX4][CX4]1"
],
[
"tox_TA1092",
"[SX2][SX2]"
],
[
"tox_TA1095",
"[$(c1([NX3]([#1,#6])[#1,#6])ccccc1),$(c1([OH1])ccccc1)]"
],
[
"tox_TA1096",
"[CX3R](=[OX1])[CX3R](=[OX1])"
],
[
"tox_TA1097",
"[CX3]([!R])([!R])=[CX3][CX3](=[OX1])[!$([OH1])!$([OX2][CH2])!$([NH2])!$([CX2]#[NX1])!a]"
],
[
"tox_TA1098",
"[!#1;!#6;!#7;!#8;!#9;!#11;!#12;!#15;!#16;!#17;!#19;!#20;!#35;!#53]"
],
[
"tox_TA1100",
"[!#1!#2!#5!#6!#7!#8!#9!#10!#14!#15!#16!#17!#18!#32!#33!#34!#35!#36!#51!#52!#53!#54!#84!#85!#86]"
],
[
"tox_TA1102",
"[!#6!#1!#7!#8!#9!#17!#35!#53!#15!#14!#16]"
],
[
"tox_TA1103",
"[!#1!#6!#7!#8!#16!#15!#9!#17!#35!#53]"
],
[
"tox_TA1104",
"C(F)(F)C(F)(F)"
],
[
"tox_TA1106",
"[+,++,+3,+4,+5,+6,+7,$([#7v4]),$([#8v3])] AND NOT [$([NX2]=[NX2+]=[NX1-]),$([NX2]=[NX2+]=N),$([NX2-]-[NX2+]#[NX1]),$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-]),$([NX2+]#[CX1-]),$([NX2]#[CX1]),$([OX1-,OH1][#7X4+]([*])([*])([*])),$([OX1]=[#7X4v5]([*])([*])([*])),$([OX1-,OH1][#7X3+R](~[R])(~[R])),$([OX1]=[#7v5X3R](~[R])(~[R])),$([*+]~[*-])]"
],
[
"tox_TA1107",
"[-,--,-3,-4,-5,-6,-7] AND NOT [$([NX2]=[NX2+]=[NX1-]),$([NX2]=[NX2+]=N),$([NX2-]-[NX2+]#[NX1]),$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-]),$([NX2+]#[CX1-]),$([NX2]#[CX1]),$([OX1-,OH1][#7X4+]([*])([*])([*])),$([OX1]=[#7X4v5]([*])([*])([*])),$([OX1-,OH1][#7X3+R](~[R])(~[R])),$([OX1]=[#7v5X3R](~[R])(~[R])),$([*-]~[*+])]"
],
[
"tox_TA1108",
"[$([#1,#6][#6X3](=[OX1])[#1,#6]),$([#6]=[CX2]=[OX1])]"
],
[
"tox_TA1109",
"[H][CX3]([#1,#6])=[OX1]"
],
[
"tox_TA1110",
"[#6&!$(C#N)][CX3](=[OX1])[#6&!$(C#N)]"
],
[
"tox_TA1114",
"[#1,#6][CX3](=[NX2][#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#1,#6]"
],
[
"tox_TA1115",
"[CX3]([#1,#6])([#1,#6])=[NX2][#7X3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#1,#6&!$([CX3]=[OX1,SX1,NX2])]"
],
[
"tox_TA1116",
"[#1,#6][CX3]([#1,#6])=[NX2][NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[CX3](=[OX1])[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#1,#6&!$([CX3]=[OX1,SX1,NX2])]"
],
[
"tox_TA1117",
"[#1,#6][CX3]([#1,#6])=[NX2][NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[CX3](=[SX1])[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#1,#6&!$([CX3]=[OX1,SX1,NX2])]"
],
[
"tox_TA1118",
"[#1,#6][CX3]([#1,#6])=[NX2][OH1]"
],
[
"tox_TA1119",
"[#1,#6][CX3]([#1,#6])=[NX2][OX2][#6&!$([CX3]=[OX1,SX1,NX2])]"
],
[
"tox_TA1121",
"[#1,#6][CX3]([#1,#6])=[CX3]([!#6!#1])[!#6!#1]"
],
[
"tox_TA1123",
"[CH2,$([CH1][#6]),$([CX4]([#6])[#6])]([OH1])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]"
],
[
"tox_TA1124",
"[CH2,$([CH1][#6]),$([CX4]([#6])[#6])]([OX2][#6&!$([CX3]=[OX1,SX1,NX2])])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]"
],
[
"tox_TA1125",
"[CH2,$([CH1][#6]),$([CX4]([#6])[#6])]([OX2][#1,#6&!$([CX3]=[OX1,SX1,NX2])])[NX3]([#1,*])[#1,*]"
],
[
"tox_TA1126",
"[CH2,$([CH1][#6]),$([CX4]([#6])[#6])]([NX3]([#1,*])[#1,*])[NX3]([#1,*])[#1,*]"
],
[
"tox_TA1127",
"[CH2,$([CH1][#6]),$([CX4]([#6])[#6])]([SX2][#1,#6&!$([CX3]=[OX1,SX1,NX2])&!$(C#N)])[NX3]([#1,*])[#1,*]"
],
[
"tox_TA1128",
"[CH2,$([CH1][#6]),$([CX4]([#6])[#6])]([SX2][#6&!$([CX3]=[OX1,SX1,NX2])&!$(C#N)])[SX2,OX2][#6&!$([CX3]=[OX1,SX1,NX2])&!$(C#N)]"
],
[
"tox_TA1129",
"[CX3]([#1,#6])([#1,#6])=[CX3]([#1,#6])[NX3&!$([NX3](=[OX1])=[OX1])&!$([NX3+](=[OX1])[O-])]([#1,*])[#1,*]"
],
[
"tox_TA1130",
"[CX3]([#1,#6])([#1,#6])=[CX3]([OH1])[#1,#6]"
],
[
"tox_TA1131",
"[CX3]([#1,#6])([#1,#6])=[CX3]([OX2][#6&!$([CX3]([OX2])=[OX1,SX1,NX2,C])])[#1,#6]"
],
[
"tox_TA1132",
"[#6&!$([CX4]([OH1])[#8,#16,#7,#15])&!$([CX3]([OH1])=[OX1,SX1,NH2,C])][OH1]"
],
[
"tox_TA1133",
"[$([CX4][OH1])&!$(C([OH1])[#7,#8,#15,#16,F,Cl,Br,I])]"
],
[
"tox_TA1134",
"[$([#6][CH2][OH1]),$([CH3][OH1])]"
],
[
"tox_TA1135",
"[OH1][CX4H1]([#6])[#6]"
],
[
"tox_TA1136",
"[CX4]([OH1])([#6])([#6])[#6]"
],
[
"tox_TA1137",
"[CX4]([OH1])([#1,#6])([#1,#6])[CX4]([OH1])([#1,#6])([#1,#6])"
],
[
"tox_TA1138",
"[CX4]([#1,#6])([#1,#6])([OH1])[CX4]([#1,#6])([#1,#6])[NH2,$([NH1]([CX4][CX4][OH1])[#6&!$([CX3]=[OX1,SX1,NX2,C])])]"
],
[
"tox_TA1139",
"c[OH1]"
],
[
"tox_TA1140",
"[$(c([OH1])c([OH1])),$(c([OH1])[aR1]c([OH1])),$(c1([OH1])aac([OH1])aa1)]"
],
[
"tox_TA1142",
"[#6&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))&!$([CX3]([OX2])=[OX1,SX1,NX2,C])][OX2][#6&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))&!$([CX3]([OX2])=[OX1,SX1,NX2,C])]"
],
[
"tox_TA1143",
"[CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))][OX2][CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))]"
],
[
"tox_TA1144",
"[CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))][OX2]c"
],
[
"tox_TA1145",
"c[OX2&!$([OX2r3])]c"
],
[
"tox_TA1146",
"[#6&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))&!$([CX3]([SX2])=[OX1,SX1,NX2,C])&!$([#6][SX2]C#N)][SX2][#6&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))&!$([CX3]([SX2])=[OX1,SX1,NX2,C])&!$([#6][SX2]C#N)]"
],
[
"tox_TA1147",
"[*][#16X2][#16X2][*]"
],
[
"tox_TA1150",
"[$([NX4]([#1,#6])([#1,#6])([#1,#6])),$([NX3]([#1,#6])([#1,#6])),$([NX2]=[#1,#6])][$([NX4]([#1,#6])([#1,#6])([#1,#6])),$([NX3]([#1,#6])([#1,#6])),$([NX2]=[#1,#6])]"
],
[
"tox_TA1151",
"[N&!$([NH1]([CX3]=[OX1,SX1,NX2])[OH1])&!$(N([OH1])([CX3]=[OX1,SX1,NX2])([CX3]=[OX1,SX1,NX2]))]([#1,#6])([#1,#6])[OH1]"
],
[
"tox_TA1152",
"[NX3]([#1,#6&!$([CX3]=[O,S,N,C])&!$([#6]([NX3])[N,O,S,P])&!$(C([NX3])#N)])([#1,#6&!$([CX3]=[O,S,N,C])&!$([#6]([NX3])[N,O,S,P])&!$(C([NX3])#N)])[#1,#6&!$([CX3]=[O,S,N,C])&!$([#6]([NX3])[N,O,S,P])&!$(C([NX3])#N)]"
],
[
"tox_TA1153",
"[NX3H2][CX4&!$([CX4]([NH2])[O,N,S,P])]"
],
[
"tox_TA1154",
"[NX3H2]c"
],
[
"tox_TA1155",
"[NX3H1]([CX4&!$([CX4]([NX3H1])[O,S,N,P])])[CX4&!$([CX4]([NX3H1])[O,S,N,P])]"
],
[
"tox_TA1156",
"c[NX3H1][CX4&!$([CX4]([NX3H1])[O,N,S,P])]"
],
[
"tox_TA1157",
"[NX3H1](c)c"
],
[
"tox_TA1158",
"[NX3]([CX4&!$([CX4]([NX3])[O,S,N,P])])([CX4&!$([CX4]([NX3])[O,S,N,P])])[CX4&!$([CX4]([NX3])[O,S,N,P])]"
],
[
"tox_TA1159",
"c[NX3]([CX4&!$([CX4]([NX3])[O,N,S,P])])[c,CX4&!$([CX4]([NX3]c)[O,S,N,P])]"
],
[
"tox_TA1161",
"[NX4,NX4+]([#6])([#6])([#6])[#6]"
],
[
"tox_TA1162",
"[$([OX1-,OH1][#7X4+]([*])([*])([*])),$([OX1]=[#7X4v5]([*])([*])([*])),$([OX1]=[Nv5X3&!$([Nv5X3](=[OX1])=[OX1])](=[*])([*])),$([OX1-,OH1][#7X3+R](~[R])(~[R])),$([OX1]=[#7v5X3R](~[R])(~[R]))]"
],
[
"tox_TA1163",
"[#6][F,Cl,Br,I]"
],
[
"tox_TA1164",
"[CX4]F AND NOT [$([CX4](F)[CX3]=[CX3]),$([CX4](F)[CX2]#[CX2]),$([CX4](F)a)]"
],
[
"tox_TA1165",
"[CX4]Cl AND NOT [$([CX4](Cl)[CX3]=[CX3]),$([CX4](Cl)[CX2]#[CX2]),$([CX4](Cl)a)]"
],
[
"tox_TA1166",
"[CX4]Br AND NOT [$([CX4](Br)[CX3]=[CX3]),$([CX4](Br)[CX2]#[CX2]),$([CX4](Br)a)]"
],
[
"tox_TA1168",
"aF"
],
[
"tox_TA1169",
"aCl"
],
[
"tox_TA1170",
"aBr"
],
[
"tox_TA1171",
"aI"
],
[
"tox_TA1175",
"[#1,#6][CX3](=[OX1])[!#1!#6!$([SH1,SX2])]"
],
[
"tox_TA1176",
"[#1,#6][CX3](=[OX1])[OX2H1]"
],
[
"tox_TA1177",
"[#1,#6][CX3](=[OX1])[OX1-]"
],
[
"tox_TA1178",
"[#1,#6][CX3](=[OX1])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]"
],
[
"tox_TA1179",
"[#6R][CX3R](=[OX1])[OX2R][#6R&!$([CX3R]=[OX1,SX1,NX2])]"
],
[
"tox_TA1180",
"[#1,#6][CX3](=[OX1])[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX1])])[#1,#6&!$([CX3]=[OX1,SX1,NX1])]"
],
[
"tox_TA1181",
"[#1,#6][CX3](=[OX1])[NX3H2]"
],
[
"tox_TA1182",
"[#1,#6][CX3](=[OX1])[NX3H1][#6&!$([CX3]=[OX1,SX1,NX2])]"
],
[
"tox_TA1183",
"[#1,#6][CX3](=[OX1])[NX3]([#6&!$([CX3]=[OX1,SX1,NX2])])[#6&!$([CX3]=[OX1,SX1,NX2])]"
],
[
"tox_TA1184",
"[#6R][CX3R](=[OX1])[NX3R]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#6R&!$([CX3R]=[OX1,SX1,NX2])]"
],
[
"tox_TA1185",
"[$([#6,#1][#6X3](=[OX1])[#7X3&!$([#7X3]([*]=[OX1,SX1])[#7X3]([*]=[OX1,SX1]))][#7X3]),$(C1(=O)[NX3][NX3]C(=O)cc1)]"
],
[
"tox_TA1187",
"[#1,#6][CX3](=[OX1])[NX3][OH1]"
],
[
"tox_TA1188",
"[#1,#6][NX2]=[CX3]([#1,#6])[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#1,#6&!$([CX3]=[OX1,SX1,N])]"
],
[
"tox_TA1190",
"[#1,#6&!$([CX3]=[OX1,SX1])][CX2]#[NX1]"
],
[
"tox_TA1197",
"[#1,#6][CX3](=[NX2][#1,#6])[OX2][#6&!$([CX3]=[OX1,SX1,NX2,C])]"
],
[
"tox_TA1199",
"[$([#1,#6][CX3](=[SX1])[!#1!#6]),$([#1,#6][CX3](=[OX1])[SX2])]"
],
[
"tox_TA1201",
"[$([#1,#6][CX3](=[SX1])[OX2,SX2][#6&!$([CX3]=[OX1,SX1,NX2])]),$([#1,#6][CX3](=[OX1])[SX2][#6&!$([CX3]=[OX1,SX1,NX2])])]"
],
[
"tox_TA1203",
"[#1,#6][CX3](=[SX1])[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX1])])[#1,#6&!$([CX3]=[OX1,SX1,NX1])]"
],
[
"tox_TA1206",
"[$(c(=[OX1])[$(n[#1,#6]),o,s]),$(c(=[OX1])a[$(n[#1,#6]),o,s]),$(c(=[OX1])aa[$(n[#1,#6]),o,s]),$(c(=[OX1])aaa[$(n[#1,#6]),o,s])]"
],
[
"tox_TA1207",
"[$(c(=[SX1])[$(n[#1,#6]),o,s]),$(c(=[SX1])a[$(n[#1,#6]),o,s]),$(c(=[SX1])aa[$(n[#1,#6]),o,s]),$(c(=[SX1])aaa[$(n[#1,#6]),o,s])]"
],
[
"tox_TA1208",
"[$(c(=N)[$(n[#1,#6]),o,s]),$(c(=N)a[$(n[#1,#6]),o,s]),$(c(=N)aa[$(n[#1,#6]),o,s]),$(c(=N)aaa[$(n[#1,#6]),o,s])]"
],
[
"tox_TA1209",
"[CX4&!$([CX4]([F,Cl,Br,I])([F,Cl,Br,I])([F,Cl,Br,I]))]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])([!#1!#6])([!#1!#6])[!#1!#6]"
],
[
"tox_TA1213",
"[CX3](=[OX1])[NX3][CX3](=[OX1])"
],
[
"tox_TA1214",
"[CX3](=[OX1])[NX3H1][CX3](=[OX1])"
],
[
"tox_TA1215",
"[CX3](=[OX1])[NX3H0][CX3](=[OX1])"
],
[
"tox_TA1216",
"[$([Cv4X4]([!#1!#6])([!#1!#6])([!#1!#6])[!#1!#6]),$([CX3](=[!#1!#6])([!#1!#6])[!#1!#6]),$([CX2](=[!#1!#6])=[!#1!#6]),$([CX2](#[!#1!#6])[!#1!#6])]"
],
[
"tox_TA1225",
"[NX3]([#1,*])([#1,*])[CX3](=[OX1])[!#1!#6!#16!$([Pv5])]"
],
[
"tox_TA1227",
"[#6][OX2][CX3](=[OX1])[NH2,NH1,NX3]"
],
[
"tox_TA1229",
"[$([NX3&!$([NX3]([CX3]=[SX1])[CX3]=[OX1,SX1,NX2])][CX3](=[SX1])[!#1!#6!#7!$([Pv5])]),$([NX3&!$([NX3]([CX3]=[OX1])[CX3]=[OX1,SX1,NX2])][CX3](=[OX1])[SH1,SX2])]"
],
[
"tox_TA1231",
"[$([#6][OX2,SX2][CX3](=[SX1])[NX3&!$([NX3]([CX3]=[OX1,SX1])[CX3]=[OX1,SX1])]),$([#6][SX2][CX3](=[OX1])[NX3&!$([NX3]([CX3]=[OX1,SX1])[CX3]=[OX1,SX1])])]"
],
[
"tox_TA1233",
"[#7&!$([#7]=[#7])&!$([#7][#7H2])&!$([#7][#7H1][#6])&!$([#7][#7]([#1,#6])[#1,#6])&!$([#7][#7]=[#6])][CX3](=[OX1])[#7&!$([#7]=[#7])&!$([#7][#7H2])&!$([#7][#7H1][#6])&!$([#7][#7]([#1,#6])[#1,#6])&!$([#7][#7]=[#6])]"
],
[
"tox_TA1235",
"[#7&!$([#7]=[#7])&!$([#7][#7H2])&!$([#7][#7H1][#6])&!$([#7][#7]([#1,#6])[#1,#6])&!$([#7][#7]=[#6])][CX3](=S)[#7&!$([#7]=[#7])&!$([#7][#7H2])&!$([#7][#7H1][#6])&!$([#7][#7]([#1,#6])[#1,#6])&!$([#7][#7]=[#6])]"
],
[
"tox_TA1236",
"[NX3&!$([NX3]([CX3]=[OX1,SX1,NX2])([CX3]=[OX1,SX1,NX2]))]([#1,#6])([#1,#6])[CX3]([S&!$([SX2]([CX3]=N)C=C)])=[NX2][#1,#6]"
],
[
"tox_TA1237",
"N[CX3](=[NX2][#1,#6])N"
],
[
"tox_TA1238",
"[$([NX3][CX3](=[OX1])[NX3&!$([NX3]([CX3]=[OX1,SX1])[NX3][CX3]=[OX1,SX1])][NX3])&!$([NX3][CX3](=[OX1])[NX3]N=C)]"
],
[
"tox_TA1240",
"[#6&!$([CX3]=[OX1,SX1])][$([NX2]=[NX2+]=[NX1-]),$(N=[NX2+]=N),$([NX2-]-[NX2+]#[NX1]),$([NX2]=[NX2]#[NX1])]"
],
[
"tox_TA1241",
"[#6][NX2]=[NX2][#6]"
],
[
"tox_TA1249",
"[#6,#7][NX2]=[OX1]"
],
[
"tox_TA1250",
"[#6&!$([CX3]=[OX1,SX1])][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]"
],
[
"tox_TA1253",
"[!#1!#6][Sv6X4](=[OX1])(=[OX1])[!#1!#6]"
],
[
"tox_TA1254",
"[OH1,O-][Sv6X4](=[OX1])(=[OX1])[OX2,O-]"
],
[
"tox_TA1259",
"N[Sv6X4](=[OX1])(=[OX1])N"
],
[
"tox_TA1261",
"[#6][Sv6X4](=[OX1])(=[OX1])[!#1!#6]"
],
[
"tox_TA1262",
"[#6][Sv6X4](=[OX1])(=[OX1])[OH1,O-]"
],
[
"tox_TA1263",
"[#6][Sv6X4](=[OX1])(=[OX1])[OX2][#6]"
],
[
"tox_TA1264",
"[#6][Sv6X4](=[OX1])(=[OX1])N"
],
[
"tox_TA1266",
"[#6][Sv6X4](=[OX1,SX1,NX2])(=[OX1,SX1,NX2])[#6]"
],
[
"tox_TA1278",
"[#6&!$([CX3]=[OX1,SX1,N,C])&!$(C#N)][Sv2H1]"
],
[
"tox_TA1280",
"c[Sv2H1]"
],
[
"tox_TA1281",
"[OX1]=[Pv5X4]([H,!#6!$([SX2])])([H,!#6!$([SX2])])[H,!#6!$([SX2])]"
],
[
"tox_TA1282",
"[OX1]=[Pv5X4]([OH1])([O])[O]"
],
[
"tox_TA1283",
"[OX1]=[Pv5X4]([OX2][#6])([!#6!$([SX2])])[!#6!$([SX2])]"
],
[
"tox_TA1285",
"[OX1]=[Pv5X4]([NX3])([!#6!$([SX2])])[!#6!$([SX2])]"
],
[
"tox_TA1291",
"[OX1]=[Pv5X4]([#6])([!#6])[!#6]"
],
[
"tox_TA1292",
"[OX1]=[Pv5X4]([#6])([OH1])O"
],
[
"tox_TA1293",
"[OX1]=[Pv5X4]([#6])([OX2][#6])[!#6]"
],
[
"tox_TA1295",
"[Pv5X4](=[OX1])([#6])([#6])[#6]"
],
[
"tox_TA1300",
"[CX2]#[CX2]"
],
[
"tox_TA1301",
"[a]"
],
[
"tox_TA1302",
"c1ccccc1"
],
[
"tox_TA1303",
"[*R]~[*R&!#6]~[*R]"
],
[
"tox_TA1304",
"[a!#6]"
],
[
"tox_TA1305",
"[OH1][CX3](=[OX1])[CX4]([#1,#6])([#1,#6])[NH2,$([NH1]([#6])[#6])&!$([NH1](CC(=O)[OH1])[CX3]=[OX1,SX1])]"
],
[
"tox_TA1307",
"[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2,C])])([#1,#6&!$([CX3]=[OX1,SX1,NX2,C])])[CX4][CX4][NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2,C])])([#1,#6&!$([CX3]=[OX1,SX1,NX2,C])])"
],
[
"tox_TA1311",
"[OH1][CX3](=[OX1])[CX3]=[CX3]"
],
[
"tox_TA1313",
"[$(c([OH1])c[NX3]([#1,#6])[#1,#6]),$(c([OH1])[aR1]c[NX3]([#1,#6])[#1,#6]),$(c1([OH1])aac([NX3]([#1,#6])[#1,#6])aa1)]"
],
[
"tox_TA1315",
"a[F,Cl,Br,I]"
],
[
"tox_TA1316",
"[CX4][F,Cl,Br,I] AND NOT [$([CX4]([F,Cl,Br,I])[CX3]=[CX3]),$([CX4]([F,Cl,Br,I])[CX2]#[CX2]),$([CX4]([F,Cl,Br,I])a)]"
],
[
"tox_TA1317",
"[NX3H2][c,CX4&!$([CX4]([NH2])[O,N,S,P])]"
],
[
"tox_TA1318",
"[NX3H1]([c,CX4&!$([CX4]([NX3H1])[O,S,N,P])])[c,CX4&!$([CX4]([NX3H1])[O,S,N,P])]"
],
[
"tox_TA1319",
"[NX3]([c,CX4&!$([CX4]([NX3])[O,S,N,P])])([c,CX4&!$([CX4]([NX3])[O,S,N,P])])[c,CX4&!$([CX4]([NX3])[O,S,N,P])]"
],
[
"tox_TA1323",
"[CX3]=[CX3][CX3]=[CX3]"
],
[
"tox_TA1324",
"[CX3]=[CX3][CX4][CX3]=[CX3]"
],
[
"tox_TA1325",
"[F,Cl,Br,I][CX3]=[CX3]"
],
[
"tox_TA1326",
"[CX4]([F,Cl,Br,I])([F,Cl,Br,I])([F,Cl,Br,I]) AND NOT [CX4]([F,Cl,Br,I])([F,Cl,Br,I])([F,Cl,Br,I])([F,Cl,Br,I])"
],
[
"tox_TA1328",
"a[CX4][F,Cl,Br,I]"
],
[
"tox_TA1329",
"a[CX4]F"
],
[
"tox_TA1330",
"a[CX4]Cl"
],
[
"tox_TA1333",
"[#3,#11,#19,#37,#55,#87]"
],
[
"tox_TA1339",
"[#5,#14,#32,#33,#51,#52,#84]"
],
[
"tox_TA1341",
"[#9,#17,#35,#53,#85,#117]"
],
[
"tox_TA1343",
"[#8,#16,#34,#52,#84,#116]"
],
[
"tox_TA1344",
"[#7,#15,#33,#51,#83]"
],
[
"tox_TA1346",
"[CX3]([#1,#6])([#1,#6])=[CX3]([SX2][#6&!$([CX3]([OX2])=[OX1,SX1,NX2,C])])[#1,#6]"
],
[
"tox_TA1351",
"[$([#6X3]1=,:[#6X3]-,:[#6X3](=[OX1])-,:[#6X3]=,:[#6X3]-,:[#6X3]1(=[OX1])),$([#6X3]1(=[OX1])-,:[#6X3](=[OX1])-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]1)]"
],
[
"tox_TA1740",
"[n;R1]1[c;!$(c=O)]([F,Cl,Br,I])c([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[c;!$(c-N)]c[c;!$(c-N)]1"
],
[
"tox_TA1741",
"[n;R1]1[c;!$(c=O)]([F,Cl,Br,I])c[c;!$(c-N)]c([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[c;!$(c=O);!$(c-N)]1"
],
[
"tox_TA1745",
"[$(c([C;!R;!$(C-[N,O,S]);!$(C-[H])](=O))1naaaa1),$(c([C;!R;!$(C-[N,O,S]);!$(C-[H])](=O))1naa[n,s,o]1)]"
],
[
"tox_TA1749",
"P(=O)-[O;!R]-a"
],
[
"tox_TA1750",
"[C;X4](-[OH,NH1,NH2,SH])(-C#N)"
],
[
"tox_TA1755",
"[C;!$(C-N)](=O)n1n[c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))]1"
],
[
"tox_TA1758",
"[$([O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18]),$([O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18]),$([O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18])]"
],
[
"tox_TA1759",
"[C,c][C;!R](=O)[N;!R][C;!R](=O)[C,c]"
],
[
"tox_TA1762",
"C(=O)!@C(=O)"
],
[
"tox_TA1763",
"C(F)(F)(F)C(=O)O"
],
[
"tox_TA1767",
"[C,c][C;H1](=O)"
],
[
"tox_TA1772",
"O=C2CC(a3aaaaa3)Oa1aaaaa12"
],
[
"tox_TA1773",
"[O,N,S;!$(S~O)]!@[C;H1;X4]!@[O,N,S;!$(S~O)]"
],
[
"tox_TA1774",
"C(=C)1SC(=S)NC(=O)1"
],
[
"tox_TA1775",
"[$(N#[N+]-[N-]),$([N-]=[N+]=N)]"
],
[
"tox_TA1780",
"[Si]~[!#6]"
],
[
"tox_TA1784",
"[C;X4](-[Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))])(-[c,C])(-[c,C])(-[c,C])"
],
[
"tox_TA1792",
"[$(C=N[O;D1]);!$(C=[N+])][#6][#6]"
],
[
"tox_TA1793",
"[O,N,S;!$(S~O)]!@[CH2]!@[O,S,N;!$(S~O)]"
],
[
"tox_TA1794",
"[N;X3;!$(N-S(=O)(=O));!$(N-C(F)(F)(F));!$(N-C#N);!$(N-C(=O));!$(N-C(=S));!$(N-C(=N))]-[N;X3;!$(N-S(=O)(=O));!$(N-C(F)(F)(F));!$(N-C#N);!$(N-C(=O));!$(N-C(=S));!$(N-C(=N))]"
],
[
"tox_TA1797",
"[C,N]1~[C,N]~N~1"
],
[
"tox_TA1798",
"C(=O)[O;D1].C(=O)[O;D1].C(=O)[O;D1]"
],
[
"tox_TA1802",
"P~S"
],
[
"tox_TA1806",
"[N]=[N;!R]-[N]"
],
[
"tox_TA1807",
"[CH;!$(C=C)][Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))]"
],
[
"tox_TA1809",
"[CH&!R;!$(C-N)]=C([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])"
],
[
"tox_TA1811",
"[O,N,S;!$(S~O)]!@[C;H0;X4](!@[O,N,S;!$(S~O)])(C)"
],
[
"tox_TA1815",
"[$([C;H2]),$([C&H1;$(C-F)]),$([C&H1;$(C-Cl)]),$([C&H1;$(C-Br)]),$([C&H1;$(C-I)]),$(C(F)F),$(C(Cl)Cl),$(C(Br)Br),$(C(I)I),$(C(F)Cl),$(C(F)Br),$(C(F)I),$(C(Cl)Br),$(C(Br)I)](=[$([C&H1;$(C(-C(=O)))]),$(C(F)(C(=O))),$(C(Cl)(C(=O))),$(C(Br)(C(=O))),$(C(I)(C(=O))),$(C(C)(C(=O))),$(C(c)(C(=O)))])"
],
[
"tox_TA1819",
"[CH2]1[O,S]C1"
],
[
"tox_TA1821",
"[CH2]=[C;!$(C-N);!$(C-O)]C(=O)"
],
[
"tox_TA1823",
"[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(N-c)].[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(N-c)].[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(N-c)].[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(N-c)]"
],
[
"tox_TA1824",
"[CH2][Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))]"
],
[
"tox_TA1829",
"C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1]"
],
[
"tox_TA1832",
"P([O;D1])=O.P([O;D1])=O"
],
[
"tox_TA1840",
"[CH2,CF2;R0][CH2,CF2;R0][CH2,CF2;R0][CH2,CF2;R0][CH2,CF2;R0][CH2,CF2;R0][CH2,CF2;R0][CH2,CF2;R0]"
],
[
"tox_TA1843",
"[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]"
],
[
"tox_TA1846",
"C(=O)([CH,CH2][Cl,Br,I,$(O(S(=O)(=O)))])"
],
[
"tox_TA1847",
"[#15]~[N,n]"
],
[
"tox_TA1848",
"[N,n;H0;+;!$(N~O);!$(n~O)].[N,n;H0;+;!$(N~O);!$(n~O)]"
],
[
"tox_TA1849",
"C1(=O)~[#6]~[#6]N1"
],
[
"tox_TA1856",
"c[N;!R;!+]=[N;!R;!+]-c"
],
[
"tox_TA1878",
"[!C;!c;!H][F,Cl,Br,I]"
],
[
"tox_TA1881",
"[$([Ru]),$([Rh]),$([Se]),$([se]),$([Pd]),$([Sc]),$([Bi]),$([Sb]),$([Ag]),$([Ti]),$([Al]),$([Cd]),$([V]),$([In]),$([Cr]),$([Sn]),$([Mn]),$([La]),$([Fe]),$([Er]),$([Tm]),$([Yb]),$([Lu]),$([Hf]),$([Ta]),$([W]),$([Re]),$([Co]),$([Os]),$([Ni]),$([Ir]),$([Cu]),$([Zn]),$([Ga]),$([Ge]),$([As]),$([as]),$([Y]),$([Zr]),$([Nb]),$([Ce]),$([Pr]),$([Nd]),$([Sm]),$([Eu]),$([Gd]),$([Tb]),$([Dy]),$([Ho]),$([Pt]),$([Au]),$([Hg]),$([Tl]),$([Pb]),$([Ac]),$([Th]),$([Pa]),$([Mo]),$([U]),$([Tc]),$([Te]),$([Po]),$([At])]"
],
[
"tox_TA1900",
"c1c(ccc(c1)N([CX4])[H,CX4])O[CX4]"
],
[
"tox_TA1901",
"c1c(ccc(c1)[CX4][$([#8!H0]),$([#6]=[#6!H0]),$([#7][CX4])])[#7]([CX4])[CX4]"
],
[
"tox_TA1902",
"[$([#6!H0][#7]([CH2,CH3])c1[cH]c([H,CH2,CH3])c([CH,CH2][C!H0])[cH][cH]1),$([#6!H0][#7]([CH2,CH3])c1[cH]c([H,CH2,CH3])c([CH3])[cH][cH]1)]"
],
[
"tox_TA1903",
"C1(=C)C=N[!#1!#6]C1=[OX1]"
],
[
"tox_TA1904",
"[#6]1([#6](~[!#1!#6]~[#6][!#1!#6][#6]1=[!#1!#6])~[!#1!#6])=[#6!R!H0]"
],
[
"tox_TA1905",
"c1ccc(c(c1)[#8!H0])[#6]=[#7][#7]"
],
[
"tox_TA1906",
"[!#1!#6]=[#6]1-,:[#6]=,:[#6]-,:[#6](=[!#1!#6])-,:[#6]=,:[#6]1"
],
[
"tox_TA1907",
"[N!R]=N"
],
[
"tox_TA1908",
"[#6][#6](=[!#1!#6!R])[#6](=[!#1!#6!R])[#6,$(S(=O)=O)]"
],
[
"tox_TA1909",
"N[CX4]c1c([OH1])cccc1"
],
[
"tox_TA1910",
"N1C(=S)SC(=C)C1=O"
],
[
"tox_TA1911",
"c1(ccc(cc1)C=N[#7])[OH1]"
],
[
"tox_TA1913",
"[CH2,CH3]N([CH2,CH3])c1cc([H,CH2,CH3,$(O(c)[CH2][CH2,CH3])])c(-[#7])[cH]c1"
],
[
"tox_TA1914",
"c1c(ccc(c1)[#6]=[#6])[#7]([CX4])[CX4]"
],
[
"tox_TA1916",
"[#7]1(c2acccc2)-,:[#6]([CX4])=,:[#6]-,:[#6!H0]=,:[#6]1[CX4]"
],
[
"tox_TA1918",
"c1ccc(c(c1)[OH1])[OH1]"
],
[
"tox_TA1921",
"C1(=C)C(N=CS1)=O"
],
[
"tox_TA1930",
"[#6][#6]=[#6]([F,Cl,Br,I])[#6](=[OX1])[#6]"
],
[
"tox_TA1933",
"[#6]N1[CH2][CH2]N([CH2][CH2]1)[#7]=[#6!H0]ca"
],
[
"tox_TA1949",
"c1cccc5c1c(c8c(n5)cccc8)[#7]"
],
[
"tox_TA1959",
"[$([#7+,#7v4;!$([#7](~[O])~[O])]1([$([OX1,OX1-]),$([CH3]),$([#6H2][C!H0]=[CH2]),$([CH2][CH2][OH1]),$([CH2]C(=[OX1])[#6]),$([CH2]C(=[OX1])[#7!H0]cc),$([CH2][CH3])])=,:[#6]-,:[#6]=,:a-,:[#6]2=,:[#6]1-,:[#6;H]=,:[#6]([H,#7])-,:[#6]=,:[#6]2),$([#7v5;!$([#7](~[O])~[O])]1(=[OX1])=,:[#6]-,:[#6]=,:a-,:[#6]2=,:[#6]1-,:[#6;H]=,:[#6]([H,#7])-,:[#6]=,:[#6]2)]"
],
[
"tox_TA228",
"[cR1]1([OX2][CX3](=[OX1])[#6])[cR1][cR1][cR1][cR1][cR1]1"
],
[
"tox_TA231",
"[NX3]1[CX4][CX4][CX3]1(=[OX1])"
],
[
"tox_TA232",
"[CX3](=[SX1])[SX2]"
],
[
"tox_TA233",
"[CX4][Cl,Br,I]"
],
[
"tox_TA234",
"[$([#6][OX2][Sv6X4](=[OX1])(=[OX1])[OX2][#6]),$([#6][Sv6X4](=[OX1])(=[OX1])[OX2][#6])]"
],
[
"tox_TA2380",
"[cH]1c([H,F,Cl,Br,I,$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[OX1-]),$(C#[NX1]),$([SX2]C#[NX1]),$([CX4](Cl)(Cl)(Cl)),$([CX4](F)(F)(F))])c([H,F,Cl,Br,I,$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[OX1-]),$(C#[NX1]),$([SX2]C#[NX1]),$([CX4](Cl)(Cl)(Cl)),$([CX4](F)(F)(F))])c([H,F,Cl,Br,I,$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[OX1-]),$(C#[NX1]),$([SX2]C#[NX1]),$([CX4](Cl)(Cl)(Cl)),$([CX4](F)(F)(F))])[cH]c1[NX3]([H,$(C=[OX1])])C(=[OX1])C([H,OH1,#7])([#6])([#6])"
],
[
"tox_TA2384",
"[H,CH2,CH3][#7]1-,:[#6]([CH2,CH3,$([a!c](:[#6]-,:[#7])),$([C!H0][#7]),$([C!H0]([CH2,CH3])[N!H0][CH2,CH3]),$([C!H0]([CH2,CH3])[CH2][N!H0][CH2,CH3])])=,:[#6]([CX4!H0])-,:c2[cH]cccc12"
],
[
"tox_TA238",
"[#1,CX4][OX2][cR1]1[cR1][cR1][cR1]([OX2][#1,CX4])[cR1][cR1]1"
],
[
"tox_TA2390",
"[!#6!#1]1~*~*~1"
],
[
"tox_TA2391",
"[!#6!#1]1~[#6]~[#6]~1"
],
[
"tox_TA2392",
"[!#6!#1]1-[#6]-[#6]-1"
],
[
"tox_TA239",
"[#1,CX4][OX2][cR1]1[cR1]([OX2][#1,CX4])[cR1][cR1][cR1][cR1]1"
],
[
"tox_TA2400",
"[!#6!#1;R1]1~[*R1]~[*R1]~1"
],
[
"tox_TA2401",
"[!#6!#1;R1]1~[#6&R1]~[#6&R1]~1"
],
[
"tox_TA2402",
"[!#6!#1;R1]1-[#6&R1]-[#6&R1]-1"
],
[
"tox_TA2404",
"[#8R1]1-[#6R1]-[#6R1]-1"
],
[
"tox_TA240",
"[$([CX3]([#6,$([NX3]([CX3]=[OX1])([#6])[#6]),$([OX2]([CX3]=[OX1])[#6]);!$([OH][CX3]=[OX1]);!$([O-][CX3]=[OX1])])(=[OX1])[CX3]([#6,#1])=[CX3]([!a])([!a])),$([CX3H1](=[OX1])[CX3]([#6,#1])=[CX3])]"
],
[
"tox_TA2449",
"[!#6!#1;R1]1~[*R1]~[*R1]~[*R1]~1"
],
[
"tox_TA244",
"[CX3]([H])(=[OX1])[#1,CX4,a]"
],
[
"tox_TA2450",
"[!#6!#1;R1]1~[#6R1]~[#6R1]~[#6R1]~1"
],
[
"tox_TA2451",
"[!#6!#1;R1]1-[#6R1]-[#6R1]-[#6R1]-1"
],
[
"tox_TA2452",
"[#7R1]1-[#6R1]-[#6R1]-[#6R1]-1"
],
[
"tox_TA245",
"[CX4,a][CX3](=[OX1])[CX4,a]"
],
[
"tox_TA246",
"[$([NX3][CH2][NX3]),$([NX3][CH2][OX2]),$([CX4]([F,Cl,Br,I])([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])[CH2][OH1])]"
],
[
"tox_TA247",
"[CX4]([OX2])([OX2])([CX4,a])[CX4,a]"
],
[
"tox_TA2480",
"[!#6!#1]1~[#6]~[#6]~[#6]~1"
],
[
"tox_TA2481",
"[!#6!#1]1-[#6]-[#6]-[#6]-1"
],
[
"tox_TA2485",
"[!#6!#1]1~*~*~*~1"
],
[
"tox_TA2486",
"[!#6!#1]1~*~*~*~*~1"
],
[
"tox_TA2487",
"[!#6!#1]1~[#6]~[#6]~[#6]~[#6]~1"
],
[
"tox_TA2488",
"[!#6!#1]1CCCC1"
],
[
"tox_TA2489",
"[$([!#6!#1]1=CCCC1),$([!#6!#1]1C=CCC1),$([!#6!#1]1CC=CC1),$([!#6!#1]1=CC=CC1);!$(n1cccc1)]"
],
[
"tox_TA248",
"[CX3]=[CX3]([#6,#1])[OX2]"
],
[
"tox_TA2490",
"[a!#6]1cccc1"
],
[
"tox_TA2491",
"[$([!#6!#1]1~[!#6!#1]~[#6]~[#6]~[#6]~1),$([!#6!#1]1~[#6]~[!#6!#1]~[#6]~[#6]~1)]"
],
[
"tox_TA2492",
"[$([!#6!#1]1[!#6!#1]CCC1),$([!#6!#1]1C[!#6!#1]CC1)]"
],
[
"tox_TA2493",
"[$([!#6!#1]1=[!#6!#1]C-,=CC1),$([!#6!#1]1[!#6!#1]=CCC1),$([!#6!#1]1[!#6!#1]C=CC1),$([!#6!#1]1=C[!#6!#1]-,=CC1),$([!#6!#1]1C[!#6!#1]CC=1),$([!#6!#1]1C[!#6!#1]C=C1)]"
],
[
"tox_TA2494",
"[$([a!#6]1[a!#6]ccc1),$([a!#6]1c[a!#6]cc1)]"
],
[
"tox_TA2495",
"[$([!#6!#1]1~[!#6!#1]~[!#6!#1]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[#6]~[!#6!#1]~[#6]~1)]"
],
[
"tox_TA2497",
"[$([!#6!#1]1=[!#6!#1][!#6!#1]-,=CC1),$([!#6!#1]1[!#6!#1][!#6!#1]CC=1),$([!#6!#1]1[!#6!#1][!#6!#1]C=C1),$([!#6!#1]1=[!#6!#1]C[!#6!#1]-,=C1),$([!#6!#1]1[!#6!#1]C[!#6!#1]C=1),$([!#6!#1]1[!#6!#1]C[!#6!#1]=C1)]"
],
[
"tox_TA2498",
"[$([a!#6]1[a!#6][a!#6]cc1),$([a!#6]1[a!#6]c[a!#6]c1)]"
],
[
"tox_TA2499",
"[!#6!#1]1~[!#6!#1]~[!#6!#1]~[!#6!#1]~[#6]~1"
],
[
"tox_TA249",
"[a][$([NX3H2]),$([NX3H1][CX4,a])]"
],
[
"tox_TA2502",
"[a!#6]1[a!#6][a!#6][a!#6]c1"
],
[
"tox_TA2507",
"[!#6!#1;R1]1~[*R1]~[*R1]~[*R1]~[*R1]~1"
],
[
"tox_TA2508",
"[!#6!#1;R1]1~[#6R1]~[#6R1]~[#6R1]~[#6R1]~1"
],
[
"tox_TA2509",
"[!#6!#1;R1]1[CR1][CR1][CR1][CR1]1"
],
[
"tox_TA2510",
"[NR1]1[CR1][CR1][CR1][CR1]1"
],
[
"tox_TA2511",
"[OR1]1[CR1][CR1][CR1][CR1]1"
],
[
"tox_TA2512",
"[SR1]1[CR1][CR1][CR1][CR1]1"
],
[
"tox_TA2513",
"[$([!#6!#1;R1]1=[CR1][CR1][CR1][CR1]1),$([!#6!#1;R1]1[CR1]=[CR1][CR1][CR1]1),$([!#6!#1;R1]1[CR1][CR1]=[CR1][CR1]1),$([!#6!#1;R1]1=[CR1][CR1]=[CR1][CR1]1);!$(n1cccc1)]"
],
[
"tox_TA2514",
"[$([NR1]1=[CR1][CR1][CR1][CR1]1),$([NR1]1[CR1]=[CR1][CR1][CR1]1),$([NR1]1[CR1][CR1]=[CR1][CR1]1)]"
],
[
"tox_TA2516",
"[NR1]1[CR1]=[CR1][CR1][CR1]1"
],
[
"tox_TA2517",
"[NR1]1[CR1][CR1]=[CR1][CR1]1"
],
[
"tox_TA2518",
"[$([OR1]1[CR1]=[CR1][CR1][CR1]1),$([OR1]1[CR1][CR1]=[CR1][CR1]1)]"
],
[
"tox_TA2520",
"[OR1]1[CR1][CR1]=[CR1][CR1]1"
],
[
"tox_TA2521",
"[$([SR1]1[CR1]=[CR1][CR1][CR1]1),$([SR1]1[CR1][CR1]=[CR1][CR1]1)]"
],
[
"tox_TA2524",
"[a!#6;R1]1[cR1][cR1][cR1][cR1]1"
],
[
"tox_TA2525",
"[nR1]1[cR1][cR1][cR1][cR1]1"
],
[
"tox_TA2526",
"[oR1]1[cR1][cR1][cR1][cR1]1"
],
[
"tox_TA2527",
"[sR1]1[cR1][cR1][cR1][cR1]1"
],
[
"tox_TA2528",
"[cR1]1[cR1][cR1][cR1][cR2]2[nR1][cR1][cR1][cR2]12"
],
[
"tox_TA2529",
"[cR1]1[cR1][cR1][cR1][cR2]2[oR1][cR1][cR1][cR2]12"
],
[
"tox_TA2530",
"[cR1]1[cR1][cR1][cR1][cR2]2[sR1][cR1][cR1][cR2]12"
],
[
"tox_TA2531",
"[$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~1)]"
],
[
"tox_TA2532",
"[$([!#6!#1;R1]1[!#6!#1;R1][CR1][CR1][CR1]1),$([!#6!#1;R1]1[CR1][!#6!#1;R1][CR1][CR1]1)]"
],
[
"tox_TA2533",
"[$([NR1]1[NR1][CR1][CR1][CR1]1),$([NR1]1[CR1][NR1][CR1][CR1]1)]"
],
[
"tox_TA2535",
"[NR1]1[CR1][NR1][CR1][CR1]1"
],
[
"tox_TA2536",
"[$([OR1]1[OR1][CR1][CR1][CR1]1),$([OR1]1[CR1][OR1][CR1][CR1]1)]"
],
[
"tox_TA2538",
"[OR1]1[CR1][OR1][CR1][CR1]1"
],
[
"tox_TA2542",
"[$([!#6!#1;R1]1=[!#6!#1;R1][CR1]-,=[CR1][CR1]1),$([!#6!#1;R1]1[!#6!#1;R1]=[CR1][CR1][CR1]1),$([!#6!#1;R1]1[!#6!#1;R1][CR1]=[CR1][CR1]1),$([!#6!#1;R1]1=[CR1][!#6!#1;R1]-,=[CR1][CR1]1),$([!#6!#1;R1]1[CR1][!#6!#1;R1][CR1][CR1]=1),$([!#6!#1;R1]1[CR1][!#6!#1;R1][CR1]=[CR1]1)]"
],
[
"tox_TA2543",
"[$([NR1]1=[NR1][CR1][CR1][CR1]1),$([NR1]1[NR1]=[CR1][CR1][CR1]1),$([NR1]1[NR1][CR1]=[CR1][CR1]1)]"
],
[
"tox_TA2545",
"[NR1]1[NR1]=[CR1][CR1][CR1]1"
],
[
"tox_TA2546",
"[$([NR1]1=[CR1][NR1][CR1][CR1]1),$([NR1]1[CR1][NR1]=[CR1][CR1]1),$([NR1]1[CR1][NR1][CR1]=[CR1]1)]"
],
[
"tox_TA2547",
"[NR1]1=[CR1][NR1][CR1][CR1]1"
],
[
"tox_TA254",
"[CX4]1[CX4][OX2]1"
],
[
"tox_TA2556",
"[$([a!#6;R1]1[a!#6;R1][cR1][cR1][cR1]1),$([a!#6;R1]1[cR1][a!#6;R1][cR1][cR1]1)]"
],
[
"tox_TA2557",
"[$([nR1]1[nR1][cR1][cR1][cR1]1),$([nR1]1[cR1][nR1][cR1][cR1]1)]"
],
[
"tox_TA2558",
"[nR1]1[nR1][cR1][cR1][cR1]1"
],
[
"tox_TA2559",
"[nR1]1[cR1][nR1][cR1][cR1]1"
],
[
"tox_TA2560",
"[$([oR1]1[nR1][cR1][cR1][cR1]1),$([oR1]1[cR1][nR1][cR1][cR1]1)]"
],
[
"tox_TA2561",
"[oR1]1[nR1][cR1][cR1][cR1]1"
],
[
"tox_TA2562",
"[oR1]1[cR1][nR1][cR1][cR1]1"
],
[
"tox_TA2563",
"[$([sR1]1[nR1][cR1][cR1][cR1]1),$([sR1]1[cR1][nR1][cR1][cR1]1)]"
],
[
"tox_TA2564",
"[sR1]1[nR1][cR1][cR1][cR1]1"
],
[
"tox_TA2565",
"[sR1]1[cR1][nR1][cR1][cR1]1"
],
[
"tox_TA2566",
"[$([!#6!#1;R1]1~[!#6!#1;R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]~[!#6!#1;R1]~[#6R1]~1)]"
],
[
"tox_TA257",
"[CX4,a][NX3H1][CX4][CX4][NX3H1][CX4,a]"
],
[
"tox_TA2582",
"[$([a!#6;R1]1[a!#6;R1][a!#6;R1][cR1][cR1]1),$([a!#6;R1]1[a!#6;R1][cR1][a!#6;R1][cR1]1)]"
],
[
"tox_TA2583",
"[$([nR1]1[nR1][nR1][cR1][cR1]1),$([nR1]1[nR1][cR1][nR1][cR1]1)]"
],
[
"tox_TA2584",
"[nR1]1[nR1][nR1][cR1][cR1]1"
],
[
"tox_TA2585",
"[nR1]1[nR1][cR1][nR1][cR1]1"
],
[
"tox_TA2586",
"[$([oR1]1[nR1][nR1][cR1][cR1]1),$([oR1]1[nR1][cR1][nR1][cR1]1),$([oR1]1[nR1][cR1][cR1][nR1]1),$([oR1]1[cR1][nR1][nR1][cR1]1)]"
],
[
"tox_TA2588",
"[oR1]1[nR1][cR1][nR1][cR1]1"
],
[
"tox_TA2589",
"[oR1]1[nR1][cR1][cR1][nR1]1"
],
[
"tox_TA258",
"[$([a][NX2]=[NX2]c1c([$([NH2]),$([NX3H1][CX4]),$([NX3]([CX4])[CX4]),$([NX3H1][CX3](=[OX1])[CH3]),$([NX3H1][CX3](=[OX1])[CX4]),$([OH]),$([O-]),$([OX2][CX4]),$([CH3]),$([CH2][CH3]),$([CH]=[CH2])])cccc1),$([a][NX2]=[NX2]c1ccc([$([NH2]),$([NX3H1][CX4]),$([NX3]([CX4])[CX4]),$([NX3H1][CX3](=[OX1])[CH3]),$([NX3H1][CX3](=[OX1])[CX4]),$([OH]),$([O-]),$([OX2][CX4]),$([CH3]),$([CH2][CH3]),$([CH]=[CH2])])cc1),$([a][NX2]=[NX2]c1c([$([NH2]),$([NX3H1][CX4]),$([NX3]([CX4])[CX4]),$([NX3H1][CX3](=[OX1])[CH3]),$([NX3H1][CX3](=[OX1])[CX4]),$([OH]),$([O-]),$([OX2][CX4]),$([CH3]),$([CH2][CH3]),$([CH]=[CH2])])cc([$([NH2]),$([NX3H1][CX4]),$([NX3]([CX4])[CX4]),$([NX3H1][CX3](=[OX1])[CH3]),$([NX3H1][CX3](=[OX1])[CX4]),$([OH]),$([O-]),$([OX2][CX4]),$([CH3]),$([CH2][CH3]),$([CH]=[CH2])])cc1),$([a][NX2]=[NX2]c1c([$([NH2]),$([NX3H1][CX4]),$([NX3]([CX4])[CX4]),$([NX3H1][CX3](=[OX1])[CH3]),$([NX3H1][CX3](=[OX1])[CX4]),$([OH]),$([O-]),$([OX2][CX4]),$([CH3]),$([CH2][CH3]),$([CH]=[CH2])])cc([$([NH2]),$([NX3H1][CX4]),$([NX3]([CX4])[CX4]),$([NX3H1][CX3](=[OX1])[CH3]),$([NX3H1][CX3](=[OX1])[CX4]),$([OH]),$([O-]),$([OX2][CX4]),$([CH3]),$([CH2][CH3]),$([CH]=[CH2])])cc1[$([NH2]),$([NX3H1][CX4]),$([NX3]([CX4])[CX4]),$([NX3H1][CX3](=[OX1])[CH3]),$([NX3H1][CX3](=[OX1])[CX4]),$([OH]),$([O-]),$([OX2][CX4]),$([CH3]),$([CH2][CH3]),$([CH]=[CH2])])]"
],
[
"tox_TA2590",
"[oR1]1[cR1][nR1][nR1][cR1]1"
],
[
"tox_TA2591",
"[!#6!#1;R1]1~[!#6!#1;R1]~[!#6!#1;R1]~[!#6!#1;R1]~[#6R1]~1"
],
[
"tox_TA2597",
"[a!#6;R1]1[a!#6;R1][a!#6;R1][a!#6;R1][cR1]1"
],
[
"tox_TA2598",
"[nR1]1[nR1][nR1][nR1][cR1]1"
],
[
"tox_TA259",
"[NX4+]([CX4,a])([CX4,a])([CX4,a])[CX4,a]"
],
[
"tox_TA260",
"[$(n1c([F,Cl])ncnc1),$(n1c([F,Cl])ccnc1),$(n1c([F,Cl])nccc1)]"
],
[
"tox_TA2615",
"[!#6!#1]1~*~*~*~*~*~1"
],
[
"tox_TA2616",
"[!#6!#1]1~[#6]~[#6]~[#6]~[#6]~[#6]~1"
],
[
"tox_TA2617",
"[!#6!#1]1CCCCC1"
],
[
"tox_TA2618",
"[$([!#1!#6]1=C~C~C~C~C~1),$([!#1!#6]1~C=C~C~C~C~1),$([!#1!#6]1~C~C=C~C~C~1);!$([a!c]1ccccc1)]"
],
[
"tox_TA2619",
"[a!c]1ccccc1"
],
[
"tox_TA261",
"[$([cR1]1[cR1][cR1][cR1][cR2]2[nR1][cR1]([F,Cl])[cR1]([$([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CX3](=[OX1])[OX2][#1,#6]),$([Sv6X4](=[OX1])(=[OX1])[OH]),$([CX3](=[OX1])[#1,F,Cl,Br,I]),$([CX2]#[NX1]),$([CX4]([F,Cl])([F,Cl])[F,Cl]),$([CH2][OH]),$([CH2][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CH2][F,Cl])])[cR1][cR2]12),$([cR1]1[cR1][cR1][cR1][cR2]2[nR1][cR1][cR1]([$([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CX3](=[OX1])[OX2][#1,#6]),$([Sv6X4](=[OX1])(=[OX1])[OH]),$([CX3](=[OX1])[#1,F,Cl,Br,I]),$([CX2]#[NX1]),$([CX4]([F,Cl])([F,Cl])[F,Cl]),$([CH2][OH]),$([CH2][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CH2][F,Cl])])[cR1]([F,Cl])[cR2]12),$([cR1]1[cR1][cR1][cR1][cR2]2[cR1]([F,Cl])[nR1][cR1][cR1]([$([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CX3](=[OX1])[OX2][#1,#6]),$([Sv6X4](=[OX1])(=[OX1])[OH]),$([CX3](=[OX1])[#1,F,Cl,Br,I]),$([CX2]#[NX1]),$([CX4]([F,Cl])([F,Cl])[F,Cl]),$([CH2][OH]),$([CH2][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CH2][F,Cl])])[cR2]12),$([cR1]1[cR1][cR1][cR1][cR2]2[cR1][nR1][cR1]([F,Cl])[cR1]([$([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CX3](=[OX1])[OX2][#1,#6]),$([Sv6X4](=[OX1])(=[OX1])[OH]),$([CX3](=[OX1])[#1,F,Cl,Br,I]),$([CX2]#[NX1]),$([CX4]([F,Cl])([F,Cl])[F,Cl]),$([CH2][OH]),$([CH2][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CH2][F,Cl])])[cR2]12),$([nR1]1[cR1]([F,Cl])[cR1]([$([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CX3](=[OX1])[OX2][#1,#6]),$([Sv6X4](=[OX1])(=[OX1])[OH]),$([CX3](=[OX1])[#1,F,Cl,Br,I]),$([CX2]#[NX1]),$([CX4]([F,Cl])([F,Cl])[F,Cl]),$([CH2][OH]),$([CH2][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CH2][F,Cl])])[cR1][cR1][cR1]1),$([nR1]1[cR1][cR1]([$([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CX3](=[OX1])[OX2][#1,#6]),$([Sv6X4](=[OX1])(=[OX1])[OH]),$([CX3](=[OX1])[#1,F,Cl,Br,I]),$([CX2]#[NX1]),$([CX4]([F,Cl])([F,Cl])[F,Cl]),$([CH2][OH]),$([CH2][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CH2][F,Cl])])[cR1]([F,Cl])[cR1][cR1]1),$([nR1]1[cR1]([F,Cl])[cR1][cR1][cR1]([$([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CX3](=[OX1])[OX2][#1,#6]),$([Sv6X4](=[OX1])(=[OX1])[OH]),$([CX3](=[OX1])[#1,F,Cl,Br,I]),$([CX2]#[NX1]),$([CX4]([F,Cl])([F,Cl])[F,Cl]),$([CH2][OH]),$([CH2][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CH2][F,Cl])])[cR1]1),$([nR1]1[cR1][cR1][cR1]([F,Cl])[cR1]([$([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CX3](=[OX1])[OX2][#1,#6]),$([Sv6X4](=[OX1])(=[OX1])[OH]),$([CX3](=[OX1])[#1,F,Cl,Br,I]),$([CX2]#[NX1]),$([CX4]([F,Cl])([F,Cl])[F,Cl]),$([CH2][OH]),$([CH2][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CH2][F,Cl])])[cR1]1)]"
],
[
"tox_TA2620",
"[$([!#6!#1]1~[!#6!#1]~[#6]~[#6]~[#6]~[#6]~1),$([!#6!#1]1~[#6]~[!#6!#1]~[#6]~[#6]~[#6]~1),$([!#6!#1]1~[#6]~[#6]~[!#6!#1]~[#6]~[#6]~1)]"
],
[
"tox_TA2621",
"[$([!#6!#1]1[!#6!#1]CCCC1),$([!#6!#1]1C[!#6!#1]CCC1),$([!#6!#1]1CC[!#6!#1]CC1)]"
],
[
"tox_TA2622",
"[$([!#6!#1]1=[!#6!#1]~[#6]~[#6]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]=[#6]~[#6]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[#6]=[#6]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[#6]~[#6]=[#6]~[#6]~1),$([!#6!#1]1~[#6]~[!#6!#1]~[#6]~[#6]~[#6]=1),$([!#6!#1]1=[#6]~[!#6!#1]~[#6]~[#6]~[#6]~1),$([!#6!#1]1~[#6]~[!#6!#1]~[#6]~[#6]=[#6]~1),$([!#6!#1]1=[#6]~[#6]~[!#6!#1]~[#6]~[#6]~1),$([!#6!#1]1~[#6]=[#6]~[!#6!#1]~[#6]~[#6]~1);!$([a!c]1[a!c]cccc1);!$([a!c]1c[a!c]ccc1);!$([a!c]1cc[a!c]cc1)]"
],
[
"tox_TA2623",
"[$([a!c]1[a!c]cccc1),$([a!c]1c[a!c]ccc1),$([a!c]1cc[a!c]cc1)]"
],
[
"tox_TA2624",
"[$([!#6!#1]1~[!#6!#1]~[!#6!#1]~[#6]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[#6]~[!#6!#1]~[#6]~[#6]~1),$([!#6!#1]1~[#6]~[!#6!#1]~[#6]~[!#6!#1]~[#6]~1)]"
],
[
"tox_TA2625",
"[$([!#6!#1]1[!#6!#1][!#6!#1]CCC1),$([!#6!#1]1[!#6!#1]C[!#6!#1]CC1),$([!#6!#1]1C[!#6!#1]C[!#6!#1]C1)]"
],
[
"tox_TA2626",
"[$([!#6!#1]1=[!#6!#1]~[!#6!#1]~[#6]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[!#6!#1]=[#6]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[!#6!#1]~[#6]=[#6]~[#6]~1),$([!#6!#1]1=[!#6!#1]~[#6]~[!#6!#1]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]=[#6]~[!#6!#1]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[#6]=[!#6!#1]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[#6]~[!#6!#1]=[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[#6]~[!#6!#1]~[#6]=[#6]~1),$([!#6!#1]1=[#6]~[!#6!#1]~[#6]~[!#6!#1]~[#6]~1);!$([a!c]1[a!c][a!c]ccc1);!$([a!c]1[a!c]c[a!c]cc1);!$([a!c]1c[a!c]c[a!c]c1)]"
],
[
"tox_TA2627",
"[$([a!c]1[a!c][a!c]ccc1),$([a!c]1[a!c]c[a!c]cc1),$([a!c]1c[a!c]c[a!c]c1)]"
],
[
"tox_TA262",
"[$([NX3H2][NX3]([#1,#6;!$([CX3](=[OX1])[#1,#6])])[#1,#6;!$([CX3](=[OX1])[#1,#6])]),$([NX4H2+]([#1,#6;!$([CX3](=[OX1])[#1,#6])])[NX3]([#1,#6;!$([CX3](=[OX1])[#1,#6])])[#1,#6;!$([CX3](=[OX1])[#1,#6])]),$([NX4H3+][NX4H2+][#1,#6;!$([CX3](=[OX1])[#1,#6])]),$([NX3!R]([#1,#6!R;!$([CX3](=[OX1])[#1,#6])])([#1,#6!R;!$([CX3](=[OX1])[#1,#6])])[NX2!R]=[CX3!R]([*!R])([*!R])),$([NX3!R]([#1,#6!R;!$([CX3](=[OX1])[#1,#6])])([#1,#6!R;!$([CX3](=[OX1])[#1,#6])])[NX3+!R]=[CX3!R]([*!R])([*!R]))]"
],
[
"tox_TA2639",
"[!#6!#1;R1]1~[*R1]~[*R1]~[*R1]~[*R1]~[*R1]~1"
],
[
"tox_TA2640",
"[!#6!#1;R1]1~[#6R1]~[#6R1]~[#6R1]~[#6R1]~[#6R1]~1"
],
[
"tox_TA2641",
"[!#6!#1;R1]1[CR1][CR1][CR1][CR1][CR1]1"
],
[
"tox_TA2642",
"[NR1]1[CR1][CR1][CR1][CR1][CR1]1"
],
[
"tox_TA2643",
"[OR1]1[CR1][CR1][CR1][CR1][CR1]1"
],
[
"tox_TA2645",
"[$([!#1!#6;R1]1=[CR1]~[CR1]~[CR1]~[CR1]~[CR1]~1),$([!#1!#6;R1]1~[CR1]=[CR1]~[CR1]~[CR1]~[CR1]~1),$([!#1!#6;R1]1~[CR1]~[CR1]=[CR1]~[CR1]~[CR1]~1);!$([a!c]1ccccc1)]"
],
[
"tox_TA2646",
"[$([NR1]1=[CR1][CR1][CR1][CR1][CR1]1),$([NR1]1[CR1]=[CR1][CR1][CR1][CR1]1),$([NR1]1[CR1][CR1]=[CR1][CR1][CR1]1)]"
],
[
"tox_TA2647",
"[$([NR1]1=[CR1][CR1]-,=[CR1]-,=[CR1][CR1]1),$([NR1]1[CR1]=[CR1][CR1][CR1]-,=[CR1]-,=1),$([NR1]1[CR1]=[CR1][CR1]=[CR1][CR1]1)]"
],
[
"tox_TA2648",
"[OR1]1[CR1]=[CR1][CR1]-,=[CR1]-,=[CR1]1"
],
[
"tox_TA264",
"[CX3H1](=[OX1])[#1,#6]"
],
[
"tox_TA2650",
"[a!c;R1]1[cR1][cR1][cR1][cR1][cR1]1"
],
[
"tox_TA2651",
"[nR1]1[cR1][cR1][cR1][cR1][cR1]1"
],
[
"tox_TA2652",
"[$([!#6!#1;R1]1~[!#6!#1]~[#6R1]~[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]~[!#6!#1]~[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]~[#6R1]~[!#6!#1]~[#6R1]~[#6R1]~1)]"
],
[
"tox_TA2653",
"[$([!#6!#1;R1]1[!#6!#1;R1][CR1][CR1][CR1][CR1]1),$([!#6!#1;R1]1[CR1][!#6!#1;R1][CR1][CR1][CR1]1),$([!#6!#1;R1]1[CR1][CR1][!#6!#1;R1][CR1][CR1]1)]"
],
[
"tox_TA2654",
"[$([NR1]1[NR1][CR1][CR1][CR1][CR1]1),$([NR1]1[CR1][NR1][CR1][CR1][CR1]1),$([NR1]1[CR1][CR1][NR1][CR1][CR1]1)]"
],
[
"tox_TA2655",
"[$([OR1]1[OR1][CR1][CR1][CR1][CR1]1),$([OR1]1[CR1][OR1][CR1][CR1][CR1]1),$([OR1]1[CR1][CR1][OR1][CR1][CR1]1)]"
],
[
"tox_TA2657",
"[NR1]1[CR1][CR1][OR1][CR1][CR1]1"
],
[
"tox_TA2658",
"[$([!#6!#1;R1]1=[!#6!#1;R1]~[#6R1]~[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]=[#6R1]~[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]=[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]~[#6R1]=[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~[#6R1]=1),$([!#6!#1;R1]1=[#6R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]~[!#6!#1;R1]~[#6R1]~[#6R1]=[#6R1]~1),$([!#6!#1;R1]1=[#6R1]~[#6R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]=[#6R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~1);!$([a!c]1[a!c]cccc1);!$([a!c]1c[a!c]ccc1);!$([a!c]1cc[a!c]cc1)]"
],
[
"tox_TA2659",
"[$([NR1]1=[NR1][CR1][CR1][CR1][CR1]1),$([NR1]1[NR1]=[CR1][CR1][CR1][CR1]1),$([NR1]1[NR1][CR1]=[CR1][CR1][CR1]1),$([NR1]1[NR1][CR1][CR1]=[CR1][CR1]1),$([NR1]1=[CR1][CR1][NR1][CR1][CR1]1),$([NR1]1[CR1]=[CR1][NR1][CR1][CR1]1),$([NR1]1=[CR1][NR1][CR1][CR1][CR1]1),$([NR1]1[CR1][NR1]=[CR1][CR1][CR1]1),$([NR1]1[CR1][NR1][CR1]=[CR1][CR1]1)]"
],
[
"tox_TA2660",
"[$([NR1]1=[NR1][CR1]=[CR1][CR1][CR1]1),$([NR1]1=[NR1][CR1]=[CR1][CR1][CR1]1),$([NR1]1[NR1][CR1]=[CR1][CR1]=[CR1]1),$([NR1]1[NR1]=[CR1][CR1]=[CR1][CR1]1),$([NR1]1[NR1]=[CR1][CR1][CR1]=[CR1]1),$([NR1]1[NR1]=[CR1][CR1][CR1][CR1]=1),$([NR1]1[CR1][NR1]=[CR1][CR1][CR1]=1),$([NR1]1=[CR1][NR1]=[CR1][CR1][CR1]1),$([NR1]1=[CR1][NR1][CR1]=[CR1][CR1]1),$([NR1]1=[CR1][NR1][CR1][CR1]=[CR1]1),$([NR1]1[CR1][NR1]=[CR1][CR1]=[CR1]1),$([NR1]1=[CR1][CR1]=[NR1][CR1][CR1]1),$([NR1]1=[CR1][CR1][NR1]=[CR1][CR1]1),$([NR1]1=[CR1][CR1][NR1][CR1]=[CR1]1),$([NR1]1[CR1]=[CR1][NR1][CR1]=[CR1]1)]"
],
[
"tox_TA2662",
"[$([a!c;R1]1[a!c;R1][cR1][cR1][cR1][cR1]1),$([a!c;R1]1[cR1][a!c;R1][cR1][cR1][cR1]1),$([a!c;R1]1[cR1][cR1][a!c;R1][cR1][cR1]1)]"
],
[
"tox_TA2663",
"[nR1]1[nR1][cR1][cR1][cR1][cR1]1"
],
[
"tox_TA2664",
"[nR1]1[cR1][nR1][cR1][cR1][cR1]1"
],
[
"tox_TA2665",
"[nR1]1[cR1][cR1][nR1][cR1][cR1]1"
],
[
"tox_TA2666",
"[$([!#6!#1;R1]1~[!#6!#1;R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]~[!#6!#1;R1]~[#6R1]~[!#6!#1;R1]~[#6R1]~1)]"
],
[
"tox_TA2667",
"[$([!#6!#1;R1]1[!#6!#1;R1][!#6!#1;R1][CR1][CR1][CR1]1),$([!#6!#1;R1]1[!#6!#1;R1][CR1][!#6!#1;R1][CR1][CR1]1),$([!#6!#1;R1]1[CR1][!#6!#1;R1][CR1][!#6!#1;R1][CR1]1)]"
],
[
"tox_TA2671",
"[$([!#6!#1;R1]1=[!#6!#1;R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]~[!#6!#1;R1]=[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]~[!#6!#1;R1]~[#6R1]=[#6R1]~[#6R1]~1),$([!#6!#1;R1]1=[!#6!#1;R1]~[#6R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]=[#6R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]=[!#6!#1;R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]~[!#6!#1;R1]=[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]~[!#6!#1;R1]~[#6R1]=[#6R1]~1),$([!#6!#1;R1]1=[#6R1]~[!#6!#1;R1]~[#6R1]~[!#6!#1;R1]~[#6R1]~1);!$([a!c]1[a!c][a!c]ccc1);!$([a!c]1[a!c]c[a!c]cc1);!$([a!c]1c[a!c]c[a!c]c1)]"
],
[
"tox_TA2672",
"[$([a!c;R1]1[a!c;R1][a!c;R1][cR1][cR1][cR1]1),$([a!c;R1]1[a!c;R1][cR1][a!c;R1][cR1][cR1]1),$([a!c;R1]1[cR1][a!c;R1][cR1][a!c;R1][cR1]1)]"
],
[
"tox_TA2673",
"[$([nR1]1[nR1][nR1][cR1][cR1][cR1]1),$([nR1]1[nR1][cR1][nR1][cR1][cR1]1),$([nR1]1[cR1][nR1][cR1][nR1][cR1]1)]"
],
[
"tox_TA2701",
"[!#8!#7!#16][CX3]([!#8!#7!#16])=[CX3]([!#8!#7!#16])[!#8!#7!#16] AND NOT [$([CX3]=[CX2]=[CX3]),$([CX3]=[CX3][CX3]=[CX3]),$([CX3]=[CX3][CX4][CX3]=[CX3])]"
],
[
"tox_TA2706",
"[CX3]=[CX3][CX4][F,Cl,Br,I]"
],
[
"tox_TA2714",
"Cl[CX3]=[CX3]"
],
[
"tox_TA2715",
"Br[CX3]=[CX3]"
],
[
"tox_TA271",
"[OX2]1[CX4]([#1,c,$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)])[CX4]1([#1,c,$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)])([CX4])"
],
[
"tox_TA2726",
"[CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))][SX2][CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))]"
],
[
"tox_TA2727",
"[CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))][SX2]c"
],
[
"tox_TA2728",
"c[SX2&!$([SX2r3])]c"
],
[
"tox_TA2730",
"c([OH1])c([OH1])"
],
[
"tox_TA2731",
"c([OH1])[aR1]c([OH1])"
],
[
"tox_TA2732",
"c1([OH1])aac([OH1])aa1"
],
[
"tox_TA2736",
"c([OH1])c[NX3]([#1,#6])[#1,#6]"
],
[
"tox_TA2737",
"c([OH1])[aR1]c[NX3]([#1,#6])[#1,#6]"
],
[
"tox_TA2738",
"c1([OH1])aac([NX3]([#1,#6])[#1,#6])aa1"
],
[
"tox_TA273",
"[$([CX4!H0]([Cl,Br])[CX3](=[OX1])[$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1),c]),$([CX4!H0]([Cl,Br])[CX3](=[OX1])[OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1),c]),$([CX4!H0]([Cl,Br])[CX3](=[OX1])[NX3]([#6])([#6])),$([CX4!H0]([Cl,Br])[CX3](=[OX1])[OX1-])]"
],
[
"tox_TA2746",
"[$([H][CX3]([#1,#6])=[OX1]),$([#6&!$(C#N)][CX3](=[OX1])[#6&!$(C#N)])]"
],
[
"tox_TA275",
"[$(n1c([F,Cl,$([CX2]#[NX1])])nccc1),$(n1cnccc1([F,Cl,$([CX2]#[NX1])])),$(n1cncnc1([F,Cl,$([CX2]#[NX1])]))]"
],
[
"tox_TA277",
"[$(c1([OH])c([OH])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c([#1])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c1([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])),$([$(c1([OH1])c([#1])c([OH1])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c1([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])),$(c1([OH1])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c([OH1])c([#1])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c1([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])]))]),$(c1([OH1])c([#1])c([#1,#6,OH1,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c([OH1])c([#1,#6,OH1,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c1([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])]))]"
],
[
"tox_TA2788",
"[#6][OX2H]"
],
[
"tox_TA2789",
"[CX3H1](=O)[#6]"
],
[
"tox_TA278",
"[$(c1([OH])c([OX2][$([CH3]),$([CH2][CH3])])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c([#1])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c1([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])),$(c1([OH])c([OX2][$([CH3]),$([CH2][CH3])])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c([#1])c1([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])),$(c1([OH1])c([#1])c([OX2][$([CH3]),$([CH2][CH3])])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c1([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][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H2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c1([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])),$(c1([OH1])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c([#1])c([OX2][$([CH3]),$([CH2][CH3])])c([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])])c1([#1,#6,OH,$([OX2][$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH2]),$([CX4]1[CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4]1),$([CX4]1[CX4][CX4][CX4][CX4][CX4]1),$([CH2]c1ccccc1)]);!$([CX2]#[NX1])]))]"
],
[
"tox_TA2791",
"[!$(C=O);$([C&!a])][OX2&H0][!$(C=O);$([C&!a])]"
],
[
"tox_TA2794",
"[$([NX3,NX4+][CX4H]([*])[CX3](=[OX1])[O,N]),$([$([$([NX3H2,NX4H3+]),$([NX3H](C)(C))][CX4H2][CX3](=[OX1])[OX2H,OX1-,N])])]"
],
[
"tox_TA2795",
"[$([a][F,Cl,I])]"
],
[
"tox_TA2796",
"[$([a]N(~O)~O),$([a]N([#1])[*]),$([a]N([#1])[!#1])]"
],
[
"tox_TA2797",
"[$([#16X4](=[OX1])(=[OX1])([a])[OX2H,OX1H0-]),$([#16X4+2]([OX1-])([OX1-])([a])[OX2H,OX1H0-])]"
],
[
"tox_TA2798",
"[$([!R&N]=[!R&N])]"
],
[
"tox_TA2799",
"[N]#[C]~[AR0]~[AR0]~[AR0]~[AR0]~[AR0]~[AR0]~[AR0]~[AR0]"
],
[
"tox_TA2800",
"[$(C1OC1)]"
],
[
"tox_TA2801",
"[#6][CX3](=O)[$([OX2H0]([#6])[#6])]"
],
[
"tox_TA2803",
"[$([C;!R]([C])([C])[C])] AND [#6][F,Cl,Br,I]"
],
[
"tox_TA2804",
"[C][C](=O)[C]"
],
[
"tox_TA2805",
"[$([a&R]([OX2H])[a&R]([OX2H])),$([a&R]([OX2H])a[a&R]([OX2H])),$([a&R]([OX2H])aa[a&R]([OX2H]))]"
],
[
"tox_TA2806",
"[C]#[N]"
],
[
"tox_TA2807",
"[$(NN=O)]"
],
[
"tox_TA2809",
"[$(P(=[OX1])([OX2][#6])([$([OX2H]),$([OX1-]),$([OX2][#6])])[$([OX2H]),$([OX1-]),$([OX2][#6]),$([OX2]P)]),$([P+]([OX1-])([OX2][#6])([$([OX2H]),$([OX1-]),$([OX2][#6])])[$([OX2H]),$([OX1-]),$([OX2][#6]),$([OX2]P)])]"
],
[
"tox_TA280",
"[$([Cl,Br,I][CH2][CX3]=[CX3]),$([Cl,Br,I][CH2][CX2]#[CX2]),$([Cl,Br,I][CH2][a]),$([Cl,Br,I][CH2][CX3](=[OX1])[#6]),$([Cl,Br,I][CH2][CX3](=[OX1])[OX2]),$([Cl,Br,I][CH2][CX3](=[OX1])[NX3]),$([Cl,Br,I][CH2][CH2][NX3]),$([Cl,Br,I][CH2][CH2][OX2])]"
],
[
"tox_TA2810",
"[$(n1ccccc1)]"
],
[
"tox_TA2812",
"[$([C]([CH3])([CH3])([CH3])([*]))]"
],
[
"tox_TA2813",
"[!R&NX3&H0]"
],
[
"tox_TA2814",
"[$(n1nnccc1),$(n1ncncc1),$(n1cncnc1)]"
],
[
"tox_TA2815",
"[$([*]C(F)(F)F)]"
],
[
"tox_TA283",
"[CX4]1([CX4])[OX2][CX4]1([CX4])"
],
[
"tox_TA2847",
"[$(c1[nv3X2][c,n][c,n,s][c,n]1),$(c2[nv3X2][c,n][c,n][c,n][c,n]2)]-[$(c1[nv3X2][c,n][c,n,s][c,n]1),$(c2[nv3X2][c,n][c,n][c,n][c,n]2)]"
],
[
"tox_TA284",
"[$([F,Cl,Br,I]c1c([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])cc([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])cc1),$([F,Cl,Br,I]c1c([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-]),$([CX2]#[NX1]),$(C(F)(F)F),$([Sv6X4](=[OX1])(=[OX1])[CH3])])cncc1),$([F,Cl,Br,I]c1ncc([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-]),$([CX2]#[NX1]),$(C(F)(F)F),$([Sv6X4](=[OX1])(=[OX1])[CH3])])cc1),$([F,Cl,Br,I]c1ncccc1([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-]),$([CX2]#[NX1]),$(C(F)(F)F),$([Sv6X4](=[OX1])(=[OX1])[CH3])])),$([F,Cl,Br,I]c1ncncc1),$([F,Cl,Br,I]c1ncncn1)]"
],
[
"tox_TA2859",
"c1ccc[nv3X2]c1[#6](~[#7])~[#7]"
],
[
"tox_TA2861",
"[$([cr5][n,s;r5][n,o;r5]),$([cr5]([nr5])[s,o,n;r5])][Nv3X3H1!R][CX3!R](=[OX1])[$([cr5][nv3X2r5]),$(c1ncccc1),$(c1c([OX2][CH3])cccc1)]"
],
[
"tox_TA2864",
"[H,C][OX2]c1c([CX4][NX3])ccc2cccnc21"
],
[
"tox_TA288",
"[$([NX3][CX4][NX3]),$([CX3](=[OX1])[NX3][CH2][OH1]),$([CX4]([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-]),F,Cl,Br,I,$([CX2]#[NX1]),$([CX4]([F,Cl])([F,Cl])[F,Cl]),$([CX3](=[OX1])[#1,F,Cl,Br,I])])[CH2][OH1])]"
],
[
"tox_TA2906",
"c1cccc2c1ccc([OH])n2"
],
[
"tox_TA2908",
"c1ccc([OH])c2c1cccn2"
],
[
"tox_TA290",
"[$([#1,#6;!$(C=C);!$(C#C)][CX3]([H])(=[OX1])),$([CX4;H1]([OX2])[OX2])]"
],
[
"tox_TA2918",
"[OH]c1nc([OH])cc([CX4])n1"
],
[
"tox_TA291",
"[$([#6X3]1=,:[#6X3]-,:[#6X3](=[OX1])[#6X3]=,:[#6X3]-,:[#6X3]1(=[OX1])),$([#6X3]1(=[OX1])-,:[#6X3](=[OX1])-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]1)]"
],
[
"tox_TA2920",
"[NH2]c1ncnc2c1nc[nX3]2"
],
[
"tox_TA292",
"[CX3]=[CX3][CX3](=[OX1])[$([OX2]([CX3]=[OX1])[!#1]),$([#1][CX3]=[OX1]),$([NX3H2]([CX3]=[OX1])),$([NX3]([CX3]=[OX1])),$([CX4][CX3]=[OX1])]"
],
[
"tox_TA2934",
"[OH]c1ccccc1[CX3](=[OX1])[OH]"
],
[
"tox_TA2939",
"[nX3]1cccc1C(=[OX1])[OH]"
],
[
"tox_TA293",
"[OH1]c1ccc([OH1])cc1"
],
[
"tox_TA2947",
"c1ccc(c(c1)[OH])[OH]"
],
[
"tox_TA2948",
"c1ccc(c(c1)[OH,SH])[OX2][CX4]"
],
[
"tox_TA294",
"[OH1]c1c([OH1])cccc1"
],
[
"tox_TA2957",
"[CX4]c1ccc(cc1)[Sv6X4](=[OX1])(=[OX1])[NX3H2]"
],
[
"tox_TA2958",
"C[CX3](=[OX1])[CX4!H0]([H,CX4,Cl])[CX3](=[OX1])C"
],
[
"tox_TA2959",
"C[CX3](=[OX1])[CX4][CX3](=[OX1])C"
],
[
"tox_TA295",
"[OH1]c1cc([OH1])ccc1"
],
[
"tox_TA2968",
"[+].[-]"
],
[
"tox_TA2969",
"[Cl,Br,I,F].[*]"
],
[
"tox_TA296",
"[OH1]c1ccc([OX2][CX4])cc1"
],
[
"tox_TA2975",
"[*].[*]"
],
[
"tox_TA2976",
"[*][*].[*][*]"
],
[
"tox_TA297",
"[OH1]c1cc([OX2][CX4])ccc1"
],
[
"tox_TA298",
"[OH1]c1c([OX2][CX4])cccc1"
],
[
"tox_TA299",
"[CX3](=[OX1])[CX4]([#1,CX4])([#1,CX4])[CX3](=[OX1])"
],
[
"tox_TA300",
"[#16X2H1]"
],
[
"tox_TA3016",
"[N;!R][C;!R](=O)[!#7] OR [N;!R][C;!R](=O)[N;!R]"
],
[
"tox_TA301",
"*[#16X2][#16X2]*"
],
[
"tox_TA3020",
"[$([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)])]"
],
[
"tox_TA3022",
"[CX3]([CX4,#1])([F,Cl,Br,I])=[CX3]([CX4,#1])[!F!Cl!Br!I]"
],
[
"tox_TA3025",
"[CX4]1[OX2,NX3][CX4]1"
],
[
"tox_TA3026",
"[CX4;!H0][Br,Cl,I]"
],
[
"tox_TA3028",
"[CX3](=[OX1])[CX3H1]=[CX3]"
],
[
"tox_TA3029",
"[CX3]([H])(=[OX1])[#1,#6&!$([CX3]=[CX3])]"
],
[
"tox_TA302",
"[$(c1([OH1])c([OH1])cccc1),$(c1([OH1])cc([OH1])ccc1),$(c1([OH1])ccc([OH1])cc1),$(c1([OH1])c([OH1])c([OH1])ccc1),$(c1([OH1])c([OH1])cc([OH1])cc1),$(c1([OH1])cc([OH1])cc([OH1])c1),$(c1([OH1])c([OH1])c([OH1])c([OH1])cc1),$(c1([OH1])c([OH1])c([OH1])cc([OH1])c1),$(c1([OH1])c([OH1])cc([OH1])c([OH1])c1),$(c1([OH1])c([OH1])c([OH1])c([OH1])c([OH1])c1),$(c1([OH1])c([OH1])c([OH1])c([OH1])c([OH1])c1([OH1]))]"
],
[
"tox_TA3031",
"[NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])][NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])]"
],
[
"tox_TA3034",
"[NX3]([C,#1])([C,#1])[CX3](=[OX1,Sv2X1])[OX2,Sv2X2]C"
],
[
"tox_TA3035",
"[$([cX3R3]),$([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)].[!$([n,o,s])]"
],
[
"tox_TA3036",
"[$([aR3].[n,o,s]),$([$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[n,o,s])]"
],
[
"tox_TA308",
"[OH1]aa[OH1]"
],
[
"tox_TA309",
"[OH1]aaaa[OH1]"
],
[
"tox_TA310",
"[$(c1c([OX2][CX4])c([OH1])ccc1),$(c1c([OX2][CX4])ccc([OH1])c1)]"
],
[
"tox_TA311",
"[a][$([NX3H2]),$([NX3H1][#6])]"
],
[
"tox_TA312",
"[$([a][NH1][CX3](=[OX1])),$(c1c([NX2]=[NX2][a])ccc([$([NX3]([CX4])([CX4])),$([NX3H1][CX4]),$([NH2]),$([OH1])])c1)]"
],
[
"tox_TA317",
"[SX2][CX3](=[SX1])[NX3]"
],
[
"tox_TA318",
"[#6&!$([CX3]=[OX1,SX1,NX2])][NX3H1][NX3H2,$([NX3H1][#6&!$([CX3]=[OX1,SX1,NX2])])]"
],
[
"tox_TA321",
"[a][$([NX3+](=[OX1])([O-])),$([NX3](=O)=O)]"
],
[
"tox_TA322",
"[a][NX3H2]"
],
[
"tox_TA323",
"[NX3H1,SX2,OX2]1[CX4][CX4]1"
],
[
"tox_TA325",
"[$([NX3H2]-[#7]),$([NX3H2]-[#8]),$([OX2H1]-[#7]),$([OX2H1]-[#8])]"
],
[
"tox_TA326",
"[NX2]=[NX2]"
],
[
"tox_TA328",
"[$([aR3]),$([$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))])]"
],
[
"tox_TA329",
"[a][$([NX3+](=[OX1])[O-]),$([NX3](=[OX1])=[OX1]);!$([NX3]aa-[$(C(F)(F)F),$(S(=O)(=O)[OH]),$(S(=O)(=O)[NX3]([#1,#6])[#1,#6]),$(S(=O)(=O)[a]),$([CX4]([CH3])([CH3])[CH3])]);!$([NX3]aaa-[$(C(F)(F)F),$(S(=O)(=O)[OH]),$(S(=O)(=O)[NX3]([#1,#6])[#1,#6]),$(S(=O)(=O)[a])]);!$([NX3]aaaa-[$(C(F)(F)F),$(S(=O)(=O)[OH]),$(S(=O)(=O)[NX3]([#1,#6])[#1,#6]),$(S(=O)(=O)[a])])]"
],
[
"tox_TA330",
"[a][$([NH2]);!$([NH2]aa[$(C(F)(F)F),$(S(=O)(=O)[NX3]([#6,#1])[#6,#1]),$(S(=O)(=O)[OH]),$(S(=O)(=O)[a]),$(C(=[OX1])[OH1]),$(C(=[OX1])[OX2][#6])]);!$([NH2]aaa[$(C(F)(F)F),$(S(=O)(=O)[NX3]([#6,#1])[#6,#1]),$(S(=O)(=O)[OH]),$(S(=O)(=O)[a]),$(C(=[OX1])[OH]),$(C(=[OX1])[OX2][#6])]);!$([NH2]aaaa[$(C(F)(F)F),$(S(=O)(=O)[NX3]([#6,#1])[#6,#1]),$(S(=O)(=O)[OH]),$(S(=O)(=O)[a]),$(C(=[OX1])[OH]),$(C(=[OX1])[OX2][#6])])]"
],
[
"tox_TA334",
"[CX4]1[OX2][CX4]1"
],
[
"tox_TA336",
"[$([NX2]=[NX2+]=[NX1-]),$(N=[NX2+]=N),$([NX2-]-[NX2+]#[NX1])]"
],
[
"tox_TA339",
"[$([NX2]([a])=[NX2][a]);!$([NX2](aaS(=O)(=O)[OH])=[NX2]aaS(=O)(=O)[OH]);!$([NX2](aaS(=O)(=O)[OH])=[NX2]aaaS(=O)(=O)[OH]);!$([NX2](aaaS(=O)(=O)[OH])=[NX2]aaS(=O)(=O)[OH]);!$([NX2](aaS(=O)(=O)[OH])=[NX2]aaaaS(=O)(=O)[OH])!$([NX2](aaaaS(=O)(=O)[OH])=[NX2]aaS(=O)(=O)[OH]);!$([NX2](aaaS(=O)(=O)[OH])=[NX2]aaaS(=O)(=O)[OH]);!$([NX2](aaaS(=O)(=O)[OH])=[NX2]aaaaS(=O)(=O)[OH]);!$([NX2](aaaaS(=O)(=O)[OH])=[NX2]aaaS(=O)(=O)[OH]);!$([NX2](aaaaS(=O)(=O)[OH])=[NX2]aaaaS(=O)(=O)[OH])]"
],
[
"tox_TA340",
"[$([NX3H2][#7]),$([NX3H2][#8]),$([OX2H1][#7]),$([OX2H1][#8]);!$([NH2][#7][$([OX2]-[OX2][#6]),$([NX3]([!#1])[NX3]([!#1]))]);!$([NH2][#8][$([OX2]-[OX2][#6]),$([NX3]([!#1])[NX3]([!#1]))]);!$([OH1][#7][$([OX2]-[OX2][#6]),$([NX3]([!#1])[NX3]([!#1]))]);!$([OH1][#8][$([OX2]-[OX2][#6]),$([NX3]([!#1])[NX3]([!#1]))]);!$([OH1][NX3H1][a])]"
],
[
"tox_TA342",
"[Cl,Br,I][$([CX4]);!$([CX3](=[OX1,SX1,NX2]));!$([CH2][CH2][SX2,NX3])]"
],
[
"tox_TA344",
"[Cl,Br,I][CH2][CH2][SX2,NX3]"
],
[
"tox_TA345",
"[$([$([aR3]),$([$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))])]);!$([cR1H1]1[cR1H1][cR1][cR1][cR2]2[cR2]1[cR2]3[cR2]([cR1][cR1]2)[cR1][cR1][cR1H1][cR1H1]3);!$([cR1]1[cR1][cR1][cR1H1][cR2]2[cR2]1[cR2]3c([cR1H1][cR1H1]2)[cR1H1][cR1][cR1][cR1]3)]"
],
[
"tox_TA348",
"[CX4][Sv6X4](=[OX1])(=[OX1])[OX2]"
],
[
"tox_TA355",
"[a][NX3;H1][CH3]"
],
[
"tox_TA357",
"[*R1]1[*R2]2=[*R1][*R1]=[*R1][*R1]=[*R2]2[*R1][*R2]3=[*R1][*R1]=[*R1][*R1]=[*R2]13"
],
[
"tox_TA367",
"[CX3]([!$([OH]);!$([O-])])(=[OX1])[CX3H1]=[CX3]([$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([#1,#7,#8,F,Cl,Br,I,#15,#16,#5]),$([CH]=[CH][#6]);!$([a])])[$([CH3]),$([CH2][CH3]),$([CH2][CH2][CH3]),$([CH]([CH3])[CH3]),$([CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH3]),$([CH2][CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH3]),$([CH2][CH2][CH2][CH2][CH3]),$([CH]([CH3])[CH2][CH2][CH3]),$([CH2][CH]([CH3])[CH2][CH3]),$([CH2][CH2][CH]([CH3])[CH3]),$([CH]([CH2][CH3])[CH2][CH3]),$([CH]([CH3])[CH]([CH3])[CH3]),$([CH0]([CH3])([CH3])[CH2][CH3]),$([CH2][CH0]([CH3])([CH3])[CH3]),$([#1,#7,#8,F,Cl,Br,I,#15,#16,#5]),$([CH]=[CH][#6]);!$([a])]"
],
[
"tox_TA374",
"[$([NX3][CX3](=[Sv2X1])[NX3]),$([CX3;!$(C[OH]);!$(C[SH]);!$(C[O-]);!$(C[S-]);!$(CO[#6])](=[Sv2X1])[NX3])]"
],
[
"tox_TA379",
"[$([NX2!R]=[NX2!R][NX3!R]),$([NX2]=[NX2+]=[NX1-]),$([NX2]=[NX2+]=N)]"
],
[
"tox_TA383",
"[O-][N+]1=CC=CC=C1"
],
[
"tox_TA384",
"[a][$([NX3+](=[OX1])[O-]),$([NX3](=[OX1])=[OX1]);!$([NX3]a(a-[!#1])a-[!#1]);!$([NX3]aa-C(=[OX1])[OH]);!$([NX3]aa-[Sv6X4](=[OX1])(=[OX1])[OH]);!$([NX3]aaa-[Sv6X4](=[OX1])(=[OX1])[OH]);!$([NX3]aaaa-[Sv6X4](=[OX1])(=[OX1])[OH])]"
],
[
"tox_TA385",
"[a][$([NH2]),$([NX3][OX2H1]),$([NX3][OX2][CX3H1](=[OX1])),$([NX2]=[CH2]),$([NX2]=C=[OX1]);!$([NX3,NX2]a(a-[!#1])a-[!#1]);!$([NX3,NX2]aa-C(=[OX1])[OH]);!$([NX3,NX2]aa-[Sv6X4](=[OX1])(=[OX1])[OH]);!$([NX3,NX2]aaa-[Sv6X4](=[OX1])(=[OX1])[OH]);!$([NX3,NX2]aaaa-[Sv6X4](=[OX1])(=[OX1])[OH])]"
],
[
"tox_TA386",
"[a][$([NX3;H1][CH3]),$([NX3;H1][CH2][CH3]),$([NX3]([CH3])[CH3]),$([NX3]([CH3])[CH2][CH3]),$([NX3]([CH2][CH3])[CH2][CH3]);!$([NX3]a(a-[!#1])a-[!#1]);!$([NX3]aa-C(=[OX1])[OH]);!$([NX3]aa-[Sv6X4](=[OX1])(=[OX1])[OH]);!$([NX3]aaa-[Sv6X4](=[OX1])(=[OX1])[OH]);!$([NX3]aaaa-[Sv6X4](=[OX1])(=[OX1])[OH])]"
],
[
"tox_TA387",
"[a][$([NX3;H1]),$([NX3][CH3]);!$([NX3]a(a-[!#1])a-[!#1]);!$([NX3]aa-C(=[OX1])[OH]);!$([NX3]aa-[Sv6X4](=[OX1])(=[OX1])[OH]);!$([NX3]aaa-[Sv6X4](=[OX1])(=[OX1])[OH]);!$([NX3]aaaa-[Sv6X4](=[OX1])(=[OX1])[OH])][CX3](=[OX1])([$([#1]),$([CH3])])"
],
[
"tox_TA389",
"[$(c1cccc2c1oc(=O)cc2),$(C1=CC(=O)OC2=CC=CC=C12),$(C1=CC(=O)Oc2ccccc12)]"
],
[
"tox_TA390",
"c1ccccc1[$([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]);!$([Br,Cl,F,I]aa([OH])a([OH])aa[OH])]"
],
[
"tox_TA391",
"[Br,Cl,F,I][$([cR1]1[cR1][cR1][cR1][cR1][cR1]1-[cR1]2[cR1][cR1][cR1][cR1][cR1]2),$([cR1]1[cR1][cR1][cR1][cR2]2[cR2]1[cR1][cR1][cR1][cR1]2)]"
],
[
"tox_TA393",
"[$([a][NX3;H2]),$([a][NX3;H1][CH3]),$([a][NX3;H1][CH2][CH3])]"
],
[
"tox_TA394",
"a[NX3]([$([CH3]),$([CH2][CH3])])[$([CH3]),$([CH2][CH3])]"
],
[
"tox_TA395",
"[$([a][NX3;H1][CX3;H1](=[OX1])),$([a][NX3;H1][CX3](=[OX1])[CH3])]"
],
[
"tox_TA396",
"[a][$([NX3+](=[OX1])[O-]),$([NX3](=O)(=O))]"
],
[
"tox_TA405",
"[NX3]([$([#1]),$([CX4]),$([a])])([$([CX4!H0]),$([CX4][OH]),$([CX3]=[OX1])])[NX3]([$([#1]),$([CX4]),$([a])])[$([#1]),$([CX4]),$([a])]"
],
[
"tox_TA412",
"[$([CX4,a][Pv5X4](=[OX1])([OX2][$([CH3]),$([CH2][CH3])])[OX2][$([CH3]),$([CH2][CH3])]),$([CX4,#1][OX2][Pv5X4](=[OX1])([OX2][CX4,#1])[OX2][$([CH3]),$([CH2][CH3])])]"
],
[
"tox_TA414",
"[NX3]([#1,#6])([#1,#6])[CH2][CH2][Cl,Br,I,F]"
],
[
"tox_TA416",
"[$([CX3](=[OX1])[CH2][Cl,Br,I]),$([CX4!H0]([OH1])[CH2][Cl,Br,I])]"
],
[
"tox_TA418",
"[CX3]=[CX3][CX3](=[OX1])[$([#1][CX3]=[OX1]),$([#6]([CX3]=[OX1])),$([OX2]([CX3]=[OX1])[#6]),$([NX3]([CX3]=[OX1])([#1,#6])[#1,#6])]"
],
[
"tox_TA419",
"[CX3]=[CX3][CH2][$([Cl,Br,I]),$([OX2])]"
],
[
"tox_TA422",
"[c;R1,R2,R3]1[c;R1,R2,R3][c;R1,R2,R3][c;R2,R3]2[c;R2,R3]([c;R1,R2,R3]1)[c;R1,R2,R3][c;R1,R2,R3][c;R1,R2,R3][c;R1,R2,R3]2"
],
[
"tox_TA426",
"[$([CX4,a][Sv6X4](=[OX1])(=[OX1])[OX2][CX4]),$([CX4,a][Pv5X4](=[OX1])([OX2][#1,CX4])[OX2][CX4])]"
],
[
"tox_TA427",
"[a][$([NX3+](=[OX1])[O-]),$([NX3](=[OX1])=[OX1]);!$([NX3]a(a-[!#1])a-[!#1]);!$([NX3]aa-C(=[OX1])[OH])]"
],
[
"tox_TA430",
"[a][$([NX3H1][CH3]),$([NX3H1][CH2][CH3]),$([NX3]([CH3])[CH3]),$([NX3]([CH3])[CH2][CH3]),$([NX3]([CH2][CH3])[CH2][CH3]);!$([NX3]a(a-[!#1])a-[!#1]);!$([NX3]aa-C(=[OX1])[OH])]"
],
[
"tox_TA439",
"[F,Cl,Br,I][CH2][CX4,a]"
],
[
"tox_TA440",
"[NX3][CX3](=[OX1])[OX2]"
],
[
"tox_TA441",
"[a][$([NH2]),$([NX3H1][#6]),$([NX3]([#6])[#6]),$([NX3]([#6,#1])[OX2H1]),$([NX3]([#6,#1])[OX2][CX3]=[OX1]);!$([NX3]a(a-[!#1])a-[!#1]);!$([NX3]aa-C(=[OX1])[OH])]"
],
[
"tox_TA442",
"[$([CX4]1[OX2][CX4]1),$([#6]1=[#6][#8]1)]"
],
[
"tox_TA444",
"[$(c1([F,Cl,Br,I,$(N(=O)=O)])ncc([F,Cl,Br,I,$(N(=O)=O),$(C#N),$(C=O),$(C(F)(F)F),$(S=O)])cc1),$(c1([F,Cl,Br,I,$(N(=O)=O)])ncccc1([F,Cl,Br,I,$(N(=O)=O),$(C#N),$(C=O),$(C(F)(F)F),$(S=O)]))]"
],
[
"tox_TA446",
"c1([F,Cl,Br,I,$(N(=O)=O)])ncncc1"
],
[
"tox_TA451",
"[a][CX3H1]=[OX1]"
],
[
"tox_TA452",
"C(C)(C)=CC=[OX1,SX1]"
],
[
"tox_TA453",
"[C;!r5]([C;!r5])=[C;!r5][C;!r5](C)=[OX1,SX1;!r5]"
],
[
"tox_TA455",
"[#6]C(=[OX1,SX1])[CX4]C(=[OX1,SX1])[#6]"
],
[
"tox_TA456",
"[#6][$([NX2]=O),$(N=C=O),$(OC#N),$(SC#N),$(N=C=S)]"
],
[
"tox_TA457",
"[CH2][NH2]"
],
[
"tox_TA458",
"[CH2][NX3]([CH3])[CH3]"
],
[
"tox_TA462",
"[$(C=C),$(C#C),a][CH2,CH][O,S][$([CH]=O),$([CH]=S),$(C(C)=O),$(C(C)=S)]"
],
[
"tox_TA463",
"[$(C=C),$(C#C),a][CH2,CH][O,S][a]"
],
[
"tox_TA467",
"[CH2,CH]=[CH][$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]"
],
[
"tox_TA468",
"[CH2]=C[$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]"
],
[
"tox_TA469",
"aC=C[$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]"
],
[
"tox_TA470",
"C#C[$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]"
],
[
"tox_TA471",
"[CH2,CH]=[CH]C=C[$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]"
],
[
"tox_TA472",
"C=C([F,Cl,Br,I])[F,Cl,Br,I]"
],
[
"tox_TA473",
"c1c([O,NH2,NH])c([O,NH2,NH])ccc1"
],
[
"tox_TA512",
"[#6,#1][CX3](=[OX1])[SX2][#6]"
],
[
"tox_TA514",
"[#6][CX3](=[SX1])[#7]"
],
[
"tox_TA530",
"[#6][CX3]=[NX2][#6]"
],
[
"tox_TA531",
"[#6][NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])][NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])]"
],
[
"tox_TA532",
"[CX3]=[NX2][NX3][#6]"
],
[
"tox_TA533",
"[OH1][NX3][#6]"
],
[
"tox_TA535",
"N[CX4]N"
],
[
"tox_TA536",
"[NX4+]([#6])([#6])([#6])([#6])"
],
[
"tox_TA538",
"[#6][CX3](=[OX1])[CX4][Cl,Br,I]"
],
[
"tox_TA539",
"[NX3][CX4][CX4][Cl,Br,I]"
],
[
"tox_TA541",
"[CX3](=[OX1])([#8])[CX3]=[CX3]"
],
[
"tox_TA542",
"[CX3](=[OX1])([#7])[CX3]=[CX3]"
],
[
"tox_TA543",
"[CX3](=[OX1])([#6])[CX3]=[CX3]"
],
[
"tox_TA544",
"[Sv6X4](=[OX1])(=[OX1])[CX3]=[CX3]"
],
[
"tox_TA545",
"[CX3]=[CX3][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]"
],
[
"tox_TA546",
"[NX1]#CC=C"
],
[
"tox_TA548",
"[$(n1c([CX3]=[CX3])cccc1),$(n1cc([CX3]=[CX3])ccc1),$(n1ccc([CX3]=[CX3])cc1)]"
],
[
"tox_TA549",
"C1(=[OX1])C=CC(=[OX1])[NX3]1"
],
[
"tox_TA558",
"[Si]([#8])([#6])([#6])([#6])"
],
[
"tox_TA560",
"[$([F,Cl,Br,I]c1c([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])cccc1),$([F,Cl,Br,I]c1cc([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])ccc1),$([F,Cl,Br,I]c1ccc([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])cc1)]"
],
[
"tox_TA561",
"[$(c1([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])c([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])cccc1),$(c1([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])cc([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])ccc1),$(c1([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])ccc([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])cc1)]"
],
[
"tox_TA563",
"[F,Cl,Br,I][CX4][#8]"
],
[
"tox_TA564",
"[F,Cl,Br,I][CX4][#16]"
],
[
"tox_TA567",
"N[CX3](=[SX1])N"
],
[
"tox_TA568",
"N[CX3](=[SX1])S"
],
[
"tox_TA572",
"[#7v4X3R]"
],
[
"tox_TA579",
"[!$(C=C);!$(C#C)]C(=[O,SX1,N])[O,S,N][a]"
],
[
"tox_TA580",
"[!$(C=C);!$(C#C)]C(=[O,SX1,N])[O,S,N]C(=[O,SX1,N])"
],
[
"tox_TA581",
"[!$(C=C);!$(C#C)]C(=[O,S,N])[O,S][$(C=C),$(C=N),$(C#C),$(C#N)]"
],
[
"tox_TA582",
"[#6]1C(=[O,S])[O,N,S][#6]1"
],
[
"tox_TA583",
"[C,N,O,S,a]c1[n,o,s]c2ccccc2[n,o,s]1"
],
[
"tox_TA584",
"[#6]1[#6](=[N,O,S])[#7,#8,#16][#6][#7,#8,#16]1"
],
[
"tox_TA585",
"[C,O]=[#6]1[#7,#8,#16][#6](=[O,N,SX1])c2ccccc12"
],
[
"tox_TA586",
"[!$(C=C);!$(C#C)]C(=[O,SX1,N])[O,S,N][CX4,O,S][$(C=O),a,$(C=C),$(C#C),$(C=N),$(C#N)]"
],
[
"tox_TA588",
"[CH2,CH]=C1C(=[OX1,SX1])**C1"
],
[
"tox_TA589",
"c1c([OH,NH2,NH])c([OH,NH2,NH,$(N=N),$(N(C)C)])ccc1"
],
[
"tox_TA590",
"c1c([OH,NH2,NH])ccc([OH,NH2,NH,$(N=N),$(N(C)C)])c1"
],
[
"tox_TA591",
"c1c([OH,NH2,NH])cc([OH,NH2,NH,$(N(C)C)])cc1"
],
[
"tox_TA592",
"c1([OH])c(O[CH3])cccc1"
],
[
"tox_TA596",
"C([F,Cl,Br,I])[CH2,CH][a]"
],
[
"tox_TA600",
"[OH]c1cccc2ccccc12"
],
[
"tox_TA612",
"[$([#6&!$(C=[O,N,S])]1[OX2][CX3](=[OX1])[#6]1),$([#6&!$(C=[O,N,S])]1[OX2][CX3](=[OX1])[#6][#6]1)]"
],
[
"tox_TA615",
"[#6][Sv6X4!R](=[OX1])(=[OX1])[OX2!R][#6]"
],
[
"tox_TA620",
"[F,Cl,Br,I][#6][CX3](=[OX1])[OX2H1]"
],
[
"tox_TA621",
"[F,Cl,Br,I][#6][CX3](=[OX1])[NX3]"
],
[
"tox_TA622",
"[$([F,Cl,Br,I]C[OX2]C),$([F,Cl,Br,I]CC[OX2]C)]"
],
[
"tox_TA624",
"[F,Cl,Br,I][CH2][CH2][NX3]"
],
[
"tox_TA625",
"[#6]=[#6][CX3](=[OX1])[NX3]"
],
[
"tox_TA626",
"C=CC#[NX1]"
],
[
"tox_TA628",
"[#6]=[#6][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]"
],
[
"tox_TA629",
"[#6]=[#6][Sv6X4](=[OX1])(=[OX1])"
],
[
"tox_TA630",
"[#6]=[#6][CX3](=[OX1])[OX2][#6]"
],
[
"tox_TA631",
"[CX3]=[CX3][CX3](=[OX1])[OX2H1]"
],
[
"tox_TA632",
"[#6]=[#6][CX3](=[OX1])([!#1!$([OH1])])"
],
[
"tox_TA633",
"[#6X3]1=,:[#6X3]-,:[#6X3](=[OX1])-,:[#6X3]=,:[#6X3]-,:[#6X3]1(=[OX1])"
],
[
"tox_TA634",
"[*!$([a])&!$(C=C)&!$(C#C)][CX4][F,Cl,Br,I]"
],
[
"tox_TA636",
"[a][F,Cl,Br,I]"
],
[
"tox_TA637",
"[F,Cl,Br,I][CX4][CX3]=[CX3]"
],
[
"tox_TA638",
"c[CX4][F,Cl,Br,I]"
],
[
"tox_TA642",
"[NX4+]([CX4])([CX4])([CX4])([CX4])"
],
[
"tox_TA690",
"[OX2,SX2][CX3](=[OX1,SX1])[NX3]"
],
[
"tox_TA705",
"[CH,$([C!R](=[O,SX1])[#6!R])](=[O,SX1])[O!R,SX2!R,NX3!R][$([a;r6]),$([a;r5]),$(C=C),$(C#C)]"
],
[
"tox_TA713",
"C1C(=O)NC1"
],
[
"tox_TA714",
"C1=[O,SX2,NX2,CX3]CC(=[O,SX2])[O,SX2,NX3]1"
],
[
"tox_TA722",
"[$([$([CH2]),$([CH][#6])]=[CH,$(C[#6])]C(=O)[#6]);!$([#6X3]1=,:[#6X3H][CX3](=[OX1])[#6X3]=,:[#6X3][#6X3]1(=[OX1]));!$([CX3]1(=[OX1])[CX3](=[OX1])[#6X3]=,:[#6X3H][#6X3]=,:[#6X3]1)]"
],
[
"tox_TA723",
"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])]C(=O)O[#6]"
],
[
"tox_TA724",
"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])]C(=O)[NH2,$([NH](C=O)[#6]),$(N(C=O)([#6])[#6])]"
],
[
"tox_TA726",
"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])]C#N"
],
[
"tox_TA728",
"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])]S(=O)(=O)[#6]"
],
[
"tox_TA731",
"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])][$(c1ncccc1),$(c1ccncc1)]"
],
[
"tox_TA733",
"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])][$(c1ncncc1),$(c1ncccn1),$(c1cncnc1)]"
],
[
"tox_TA752",
"[$(C1(=O)[#6]=,:[#6]C(=O)[CH]=C1),$(C1(=O)C(=O)[#6]=,:[#6][CH]=C1)]"
],
[
"tox_TA755",
"[$(c1([OH,$(O[CH3])])c[cH]c([OH,$(O[CH3])])cc1),$(c1([OH,$(O[CH3])])c([OH,$(O[CH3])])cc[cH]c1)]"
],
[
"tox_TA759",
"[$([cH]1cc(=[O,NH])cc[o,n]1),$([cH]1cc(=[O,NH])[o,n]cc1),$(c1cc(=[O,NH])[o,n][cH]c1)]"
],
[
"tox_TA762",
"[CH2,$([CH](=O)[CX4]),$([CH](=O)c1a(*)caaa1),$([CH](=O)c1a(*)aaa1)]=O"
],
[
"tox_TA763",
"[#6][CH2][NX3H2]"
],
[
"tox_TA767",
"[CH,$(C(=O)([CX4]C=O)[CX4]),$(C(=O)([CX4]C=O)c1a(*)aaaa1),$(C(=O)([CX4]C=O)c1a(*)aaa1)](=O)[CX4][CH,$(C(=O)([CX4]C=O)[#6]);!$(C(=O)([CX4]C=O)C=[CH2,CH]);!$(C(=O)([CX4]C=O)C#C)]=O"
],
[
"tox_TA772",
"[CH3,$([CH2]([F,Cl,Br,I])[#6]),$([CH]([F,Br,Cl,I])([#6])[#6]);!$([CH2,CH]C=O);!$([CH2,CH][CX4][NX3,SX2]);!$([CH2,CH][CX4][F,Cl,Br,I])][F,Cl,Br,I]"
],
[
"tox_TA777",
"[#6][O,SX2]P(=[O,SX1])([#6])[O,SX2][CH3,$([CH2](O)[#6]),$([CH](O)([#6])[#6])]"
],
[
"tox_TA778",
"[#6]C(=[O,SX1])[O,SX2][CH2,$([CH]([O,SX2])[#6])][c,CX3,CX2]"
],
[
"tox_TA779",
"[$([CH]=[O,SX1]),$(C([#6])=[O,SX1])][CH2,$([CH](C=[O,SX1])[#6])][F,Cl,Br,I]"
],
[
"tox_TA783",
"[c][$([CH2]([c])[F,Cl,Br,I,$(C#N),$(OS(=O)(=O)O[#6]),$(OS(=O)(=O)[#6])]),$([CH]([a])([#6])[F,Cl,Br,I,$(C#N),$(OS(=O)(=O)O[#6]),$(OS(=O)(=O)[#6])])]"
],
[
"tox_TA789",
"c1([CX3!R]=[CX3!R])ccccc1"
],
[
"tox_TA794",
"[#6&!$([CX3]=[OX1,SX1,NX2])][SH]"
],
[
"tox_TA795",
"[#6][SX2][SX2][#6]"
],
[
"tox_TA800",
"[a][SX4](=O)(=O)[OH]"
],
[
"tox_TA810",
"[NX3,SX2][CH2,$([CH]([NX3,SX2])([CX4])[CX4])][CH2,$([CH]([CX4])([Cl,Br,I])[CX4])][Cl,Br,I]"
],
[
"tox_TA824",
"c1ccccc1[NX3]([#1,CX4!R,$(c1ccccc1),$([CX3](=[OX1])[#6]),$([CX3](=[OX1])[OX2][#6]),$([SX4](=[OX1])(=[OX1])[#1,#6])])[#1,CX4!R,$(c1ccccc1),$([CX3](=[OX1])[#6]),$([CX3](=[OX1])[OX2][#6]),$([SX4](=[OX1])(=[OX1])[#1,#6])]"
],
[
"tox_TA825",
"[#6,#1][NX3H1][NX3H1][#6,#1]"
],
[
"tox_TA826",
"a[$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]"
],
[
"tox_TA828",
"[#1,CX4!R][NX3]([#1,CX4!R])[CH2]c1ccccc1"
],
[
"tox_TA833",
"[CX3H1](=[OX1])[NX3H1][#6]"
],
[
"tox_TA835",
"[#1,#6][CX3](=[SX1])[NX3]([#1,#6])[#1,#6]"
],
[
"tox_TA836",
"[#1,#6][NX3]([#1,#6])[CX3](=[SX1])[#7]"
],
[
"tox_TA838",
"[SX2!H0][#1,#6&!$([CX3]([SH1])=[OX1,SX1,NX2])]"
],
[
"tox_TA840",
"[$(c1([OH1])c([OH1])cccc1),$(c1([OH1])ccc([OH1])cc1)]"
],
[
"tox_TA841",
"[$([#6]1(=[OX1])-,:[#6]=,:[#6]-,:[#6](=[OX1])-,:[#6]=,:[#6]1),$([#6]1(=[OX1])-,:[#6](=[OX1])-,:[#6]=,:[#6]-,:[#6]=,:[#6]1)]"
],
[
"tox_TA842",
"[$(c1([OH1])c([CX4]([#1,#6])[#1,#6])cccc1),$(c1([OH1])ccc([CX4]([#1,#6])[#1,#6])cc1)]"
],
[
"tox_TA845",
"c1ccc([nX3]2([#1,#6]))c(c([CH2][#1,#6])c2)c1"
],
[
"tox_TA846",
"c1ccc[oX2]1"
],
[
"tox_TA847",
"c1ccc[sX2]1"
],
[
"tox_TA848",
"[$(c1([#1,CX4!R])c([#1,CX4!R])[nX2]c([#1,CX4!R])[sX2]1),$(c1([#1,CX4!R])c([#1,CX4!R])[nX2]c([NX3]([#1,CX4!R])[#1,CX4!R])[sX2]1)]"
],
[
"tox_TA852",
"[$(n1c([Cl,Br,I,F])cccc1),$(n1cccc([Cl,Br,I,F])cc1)]"
],
[
"tox_TA853",
"nc[$([OX2][Sv6X4](=[OX1])(=[OX1])[OH]),$([OX2][Sv6X4](=[OX1])(=[OX1])[OX2][CH3]),$([OX2][Sv6X4](=[OX1])(=[OX1])[CH3]),$([OX2][Sv6X4](=[OX1])(=[OX1])[CF3]),$([OX2][Sv6X4](=[OX1])(=[OX1])c1ccc([CH3])cc1),$([I,Br,Cl])]"
],
[
"tox_TA854",
"[#6][CX2]#[CX2][#1,#6]"
],
[
"tox_TA855",
"[$([CX3]=[CX3][$([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CX3](=[OX1])[OX2][#1,#6]),$([Sv6X4](=[OX1])(=[OX1])[OH]),$([CX3](=[OX1])[#1,F,Cl,Br,I]),$([CX2]#[NX1]),$([CX4]([F,Cl])([F,Cl])[F,Cl]),$([CH2][OH]),$([CH2][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$([CH2][F,Cl])]),$([CX3]=[CX3][CX3](=[OX1])[#1,#6])]"
],
[
"tox_TA856",
"[$([CX4]([F,Cl,Br,I])([H,!F!Cl!Br!I])([H,!F!Cl!Br!I])[H,!F!Cl!Br!I]),$([CX4]([#6])([F,Cl,Br,I])([F,Cl,Br,I])[H,!F!Cl!Br!I])]"
],
[
"tox_TA857",
"[#6][CX3](=[OX1])[OH1]"
],
[
"tox_TA858",
"[$([F][CX4][$([CH2]),$([CH]),$(C[OH1])][OX2][#1,#6]),$([F][CX4][$([CH2]),$([CH]),$(C[OH1])][NX3][#6])]"
],
[
"tox_TA859",
"[#6]1~[#6][#7,#8,#16]1"
],
[
"tox_TA860",
"[Sv2X2H1]"
],
[
"tox_TA861",
"SS"
],
[
"tox_TA863",
"[CX3!H0]=[OX1]"
],
[
"tox_TA865",
"S(=O)(=O)O"
],
[
"tox_TA866",
"[CX3](=[OX1])[CX4]([F,Cl,Br,I])([F,Cl,Br,I])[F,Cl,Br,I]"
],
[
"tox_TA867",
"[CX3](=[OX1])C[Cl,Br,I]"
],
[
"tox_TA868",
"[CX4][Br,Cl,I]"
],
[
"tox_TA870",
"[Sv6X4](=[OX1])(=[OX1])[OH1]"
],
[
"tox_TA871",
"P"
],
[
"tox_TA872",
"I"
],
[
"tox_TA875",
"[Si]"
],
[
"tox_TA877",
"[CX3]=[SX1!R]"
],
[
"tox_TA878",
"[CX3](=[OX1])CC[F,Cl,Br,I]"
],
[
"tox_TA879",
"[CX3](=[OX1])[C!H0]C[OH1]"
],
[
"tox_TA880",
"CC([Cl,Br,I])([Cl,Br,I])C"
],
[
"tox_TA881",
"[$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]cc[F,Cl,Br]"
],
[
"tox_TA882",
"[$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]cccc[F,Cl,Br]"
],
[
"tox_TA883",
"nc[F,Cl,Br]"
],
[
"tox_TA884",
"nccc[F,Cl,Br]"
],
[
"tox_TA885",
"[#7][CX3](=[SX1])[#7]"
],
[
"tox_TA886",
"N1C(=[OX1,SX1])NC(=[OX1,SX1])C(=C)C1(=[OX1,SX1])"
],
[
"tox_TA887",
"[CX4H2!R][CH2][CH2][CX4H2!R][CH2]"
],
[
"tox_TA889",
"[!#1!#6]C~C[!#1!#6]C~C[!#1!#6]C~C[!#1!#6]C~C[!#1!#6]C~C[!#1!#6]C~C"
],
[
"tox_TA890",
"c1cccc2c1oc(=O)c([$(C=[OX1]),$(C=[SX1]),$(S=[OX1]),$(C#[NX1]),F,Cl,Br,I,$([CX4]([F,Cl,Br,I])([F,Cl,Br,I])([F,Cl,Br,I]));!$([CX3](=[OX1])[OH1])])[c!H0]2"
],
[
"tox_TA892",
"c1cccc2c1oc(=[OX1])[c!H0]c2"
],
[
"tox_TA893",
"c1cccc2c1nc(=[OX1])[c!H0]c2"
],
[
"tox_TA898",
"[CX3!H0!R]=[CX3!R][CX3]=[OX1]"
],
[
"tox_TA899",
"[CX3!H0!R]=[CX3!R][CX2]#[NX1]"
],
[
"tox_TA902",
"CC(=[OX1])C(=[OX1])[#6,#7]"
],
[
"tox_TA906",
"c1c([OH1])c([OH1])ccc1"
],
[
"tox_TA907",
"[N!R][N!R]"
],
[
"tox_TA908",
"CC([OX2]C)([OX2]C)C"
],
[
"tox_TA909",
"[CX4H1](C)([OX2]C)([OX2])"
],
[
"tox_TA912",
"[NX3H2][#7,#8]"
],
[
"tox_TA913",
"[NX3]([OH1])[CX4]"
],
[
"tox_TA916",
"N1C(=[SX1])[SX2]C(=C)[CX3]1=[OX1]"
],
[
"tox_TA917",
"[C!R]([Cl,Br,I])[Cl,Br,I]"
],
[
"tox_TA918",
"[N!R]=[C,N]"
],
[
"tox_TA919",
"[$([#7+R][OX1-!R]),$([#7v5R]=[OX1!R]);!$([#7](~[O])~[O]);!$([#7]=[#7])]"
],
[
"tox_TA921",
"a1c([F,Cl,Br,I])c([F,Cl,Br,I])ac([F,Cl,Br,I])a1"
],
[
"tox_TA923",
"CC(=[!#1!#6;!R])C(=[!#1!#6;!R])C"
],
[
"tox_TA925",
"[#6X3]1=,:[#6X3][CX3](=[!#1!#6])[#6X3]=,:[#6X3][#6X3]1(=[!#1!#6])"
],
[
"tox_TA926",
"[$([$([*R2]([*R])([*R])([*R]))].[$([*R2]([*R])([*R])([*R]))].[$([*R2]([*R])([*R])([*R]))].[$([*R2]([*R])([*R])([*R]))].[$([*R2]([*R])([*R])([*R]))].[$([*R2]([*R])([*R])([*R]))]),$([$([*R3]([*R3])([*R2,R3])([*R2,R3]))].[$([*R3]([*R3])([*R2,R3])([*R2,R3]))]),$([$([*R2,R3]([*R3])([*R])([*R]))].[$([*R2,R3]([*R3])([*R])([*R]))].[$([*R3]([*R2,R3])([*R2,R3])([*R2,R3]))].[$([*R2,R3]([*R3])([*R2,R3])([*R]))].[$([*R2,R3]([*R2,R3])([*R2,R3])([*R]))].[$([*R2,R3]([*R2,R3])([*R])([*R]))]),$([$([*R2,R3]([*R3])([*R])([*R]))].[$([*R3]([*R2,R3])([*R2,R3])([*R2,R3]))].[$([*R2,R3]([*R3])([*R])([*R]))].[$([*R2,R3]([*R3])([*R2,R3])([*R]))].[$([*R2,R3]([*R2,R3])([*R2,R3])([*R]))].[$([*R2,R3]([*R2,R3])([*R])([*R]))])]"
],
[
"tox_TA927",
"C1C4CC9CC1CC(C4)C9"
],
[
"tox_TA933",
"N#CC=[C!H0]"
],
[
"tox_TA935",
"[#6][CH]=O"
],
[
"tox_TA936",
"[CX4,C!H0][Br,Cl,I]"
],
[
"tox_TA937",
"[!$([C,S]=O)]N([!$([C,S]=O)])[CX4]N([!$([C,S]=O)])[!$([C,S]=O)]"
],
[
"tox_TA940",
"[#7][#8][C,S]=O"
],
[
"tox_TA941",
"[F,Br,Cl,I]-cn"
],
[
"tox_TA942",
"[F,Cl,Br,I][$(aa[Nv4,S!v2]),$(aaa[Nv4,S!v2]),$(aaaa[Nv4,S!v2])]"
],
[
"tox_TA943",
"[NX1]~[NX2]~[NX2]"
],
[
"tox_TA946",
"[#6+,#17+,#53+,#15+,#16+]"
],
[
"tox_TA947",
"[#16][#16]"
],
[
"tox_TA948",
"[#6][CX3](!@N)=[CX3][#6]"
],
[
"tox_TA949",
"C1[O,S,N]C1"
],
[
"tox_TA950",
"[!#1&!#6][F,Cl,Br,I]"
],
[
"tox_TA953",
"[#7]!@-N"
],
[
"tox_TA955",
"[C!H0]=C(C#N)C(=O)"
],
[
"tox_TA956",
"[!c][C!H0]=CC=O"
],
[
"tox_TA957",
"[C!H0]=C[S,N]=O"
],
[
"tox_TA958",
"nC(=O)[#6]"
],
[
"tox_TA959",
"[NR0]-[SR0!v6]"
],
[
"tox_TA960",
"C(=O)O[$(aa[Nv4,S!v2]),$(aaa[Nv4,S!v2]),$(aaaa[Nv4,S!v2])]"
],
[
"tox_TA964",
"[#6]P(=O)O[#6]"
],
[
"tox_TA965",
"NP(=[N,O,S])"
],
[
"tox_TA971",
"[#6]S(=O)(=O)O[#6]"
],
[
"tox_TA972",
"C(=S)[O,S,N]"
],
[
"tox_TA973",
"[CR0](=O)S"
],
[
"tox_TA974",
"[#6][Sv2H]"
],
[
"tox_TA975",
"C(=S)[!#1!H0]"
],
[
"tox_TA978",
"[#6!c][N!v3]=O"
],
[
"tox_TA980",
"[NR0,SR0]=[NR0]"
],
[
"tox_TA981",
"c1(cc(N)cc2)c2cccc1"
],
[
"tox_TA982",
"[#6]P[#6]"
],
[
"tox_TA988",
"[CX3R0](=O)[CX3R0](=O)"
],
[
"tox_TA989",
"F.F.F.F.F.F.F"
],
[
"tox_TA990",
"[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I]"
],
[
"tox_TA991",
"[NR0v3]-[OR0]"
],
[
"tox_TA992",
"[$([#6][CHR0]=[NR0]),$([#6][CR0]([#6])=[NR0])]"
],
[
"tox_TA993",
"C=C(C#N)(C#N)"
],
[
"tox_TA994",
"[$([#7+][O-]),$([#7v5]=O);!$([#7](~[OD1])~[OD1])]"
],
[
"tox_TA995",
"c12ccccc1cccc2.c12ccccc1cccc2"
],
[
"tox_TA997",
"N(~[OD1])~[OD1].N(~[OD1])~[OD1]"
],
[
"tox_TA998",
"[NX2]=O"
],
[
"rdf_Glaxo_1_R1_Reactive_alkyl_halides",
"[Br,Cl,I][CX4;CH,CH2]"
],
[
"rdf_Glaxo_2_R2_Acid_halides",
"[S,C](=[O,S])[F,Br,Cl,I]"
],
[
"rdf_Glaxo_3_R3_Carbazides",
"O=CN=[N+]=[N-]"
],
[
"rdf_Glaxo_4_R4_Sulphate_esters",
"COS(=O)O[C,c]"
],
[
"rdf_Glaxo_5_R5_Sulphonates",
"COS(=O)(=O)[C,c]"
],
[
"rdf_Glaxo_6_R6_Acid_anhydrides",
"C(=O)OC(=O)"
],
[
"rdf_Glaxo_7_R7_Peroxides",
"OO"
],
[
"rdf_Glaxo_8_R8_Pentafluorophenyl_esters",
"C(=O)Oc1c(F)c(F)c(F)c(F)c1(F)"
],
[
"rdf_Glaxo_9_R9_Paranitrophenyl_esters",
"C(=O)Oc1ccc(N(=O)~[OX1])cc1"
],
[
"rdf_Glaxo_10_R10_esters_of_HOBT",
"C(=O)Onnn"
],
[
"rdf_Glaxo_11_R11_Isocyanates_&_Isothiocyanates",
"N=C=[S,O]"
],
[
"rdf_Glaxo_12_R12_Triflates",
"OS(=O)(=O)C(F)(F)F"
],
[
"rdf_Glaxo_13_R13_lawesson's_reagent_and_derivatives",
"P(=S)(S)S"
],
[
"rdf_Glaxo_14_R14_phosphoramides",
"NP(=O)(N)N"
],
[
"rdf_Glaxo_15_R15_Aromatic_azides",
"cN=[N+]=[N-]"
],
[
"rdf_Glaxo_16_R16_beta_carbonyl_quaternary_Nitrogen",
"C(=O)C[N+,n+]"
],
[
"rdf_Glaxo_17_R17_acylhydrazide",
"[N;R0][N;R0]C(=O)"
],
[
"rdf_Glaxo_18_R18_Quaternary_C_Cl_I_P_or_S",
"[C+,Cl+,I+,P+,S+]"
],
[
"rdf_Glaxo_19_R19_Phosphoranes",
"C=P"
],
[
"rdf_Glaxo_20_R20_Chloramidines",
"[Cl]C([C&R0])=N"
],
[
"rdf_Glaxo_21_R21_Nitroso",
"[N&D2](=O)"
],
[
"rdf_Glaxo_22_R22_P/S_Halides",
"[P,S][Cl,Br,F,I]"
],
[
"rdf_Glaxo_23_R23_Carbodiimide",
"N=C=N"
],
[
"rdf_Glaxo_24_R24_Isonitrile",
"[N+]#[C-]"
],
[
"rdf_Glaxo_25_R25_Triacyloximes",
"C(=O)N(C(=O))OC(=O)"
],
[
"rdf_Glaxo_26_R26_Cyanohydrins",
"N#CC[OH]"
],
[
"rdf_Glaxo_27_R27_Acyl_cyanides",
"N#CC(=O)"
],
[
"rdf_Glaxo_28_R28_Sulfonyl_cyanides",
"S(=O)(=O)C#N"
],
[
"rdf_Glaxo_29_R29_Cyanophosphonates",
"P(OCC)(OCC)(=O)C#N"
],
[
"rdf_Glaxo_30_R30_Azocyanamides",
"[N;R0]=[N;R0]C#N"
],
[
"rdf_Glaxo_31_R31_Azoalkanals",
"[N;R0]=[N;R0]CC=O"
],
[
"rdf_Glaxo_32_I1_Aliphatic_methylene_chains_7_or_more_long",
"[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0]"
],
[
"rdf_Glaxo_33_I2_Compounds_with_4_or_more_acidic_groups",
"[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH]"
],
[
"rdf_Glaxo_34_I3_Crown_ethers",
"[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1]"
],
[
"rdf_Glaxo_36_I5_Thiols",
"[SH]"
],
[
"rdf_Glaxo_38_I7_245_trihydroxyphenyl",
"c([OH])c([OH])c([OH])"
],
[
"rdf_Glaxo_39_I8_234_trihydroxyphenyl",
"c([OH])c([OH])cc([OH])"
],
[
"rdf_Glaxo_40_I9_Hydrazothiourea",
"N=NC(=S)N"
],
[
"rdf_Glaxo_41_I10_Thiocyanate",
"SC#N"
],
[
"rdf_Glaxo_42_I11_Benzylic_quaternary_Nitrogen",
"cC[N+]"
],
[
"rdf_Glaxo_43_I12_Thioesters",
"C[O,S;R0][C;R0](=S)"
],
[
"rdf_Glaxo_44_I13_Cyanamides",
"N[CH2]C#N"
],
[
"rdf_Glaxo_45_I14_Four_membered_lactones",
"C1(=O)OCC1"
],
[
"rdf_Glaxo_46_I15_Di_and_Triphosphates",
"P(=O)([OH])OP(=O)[OH]"
],
[
"rdf_Glaxo_47_I16_Betalactams",
"N1CCC1=O"
],
[
"rdf_Glaxo_48_N1_Quinones",
"O=C1[#6]~[#6]C(=O)[#6]~[#6]1"
],
[
"rdf_Glaxo_49_N2_Polyenes",
"C=CC=CC=CC=C"
],
[
"rdf_Glaxo_50_N3_Saponin_derivatives",
"O1CCCCC1OC2CCC3CCCCC3C2"
],
[
"rdf_Glaxo_51_N4_Cytochalasin_derivatives",
"O=C1NCC2CCCCC21"
],
[
"rdf_Glaxo_52_N5_Cycloheximide_derivatives",
"O=C1CCCC(N1)=O"
],
[
"rdf_Glaxo_53_N6_Monensin_derivatives",
"O1CCCCC1C2CCCO2"
],
[
"rdf_Glaxo_54_N7_Cyanidin_derivatives",
"[OH]c1cc([OH])cc2=[O+]C(=C([OH])Cc21)c3cc([OH])c([OH])cc3"
],
[
"rdf_Glaxo_55_N8_Squalestatin_derivatives",
"C12OCCC(O1)CC2"
],
[
"rdf_Dundee_56_>_2_ester_groups",
"C(=O)O[C,H1].C(=O)O[C,H1].C(=O)O[C,H1]"
],
[
"rdf_Dundee_57_2-halo_pyridine",
"n1c([F,Cl,Br,I])cccc1"
],
[
"rdf_Dundee_58_acid_halide",
"C(=O)[Cl,Br,I,F]"
],
[
"rdf_Dundee_59_acyclic_C=C-O",
"C=[C!r]O"
],
[
"rdf_Dundee_61_acyl_hydrazine",
"C(=O)N[NH2]"
],
[
"rdf_Dundee_62_aldehyde",
"[CH1](=O)"
],
[
"rdf_Dundee_63_Aliphatic_long_chain",
"[R0;D2][R0;D2][R0;D2][R0;D2]"
],
[
"rdf_Dundee_65_amidotetrazole",
"c1nnnn1C=O"
],
[
"rdf_Dundee_66_aniline",
"c1cc([NH2])ccc1"
],
[
"rdf_Dundee_67_azepane",
"[CH2R2]1N[CH2R2][CH2R2][CH2R2][CH2R2][CH2R2]1"
],
[
"rdf_Dundee_68_Azido_group",
"N=[N+]=[N-]"
],
[
"rdf_Dundee_69_Azo_group",
"N#N"
],
[
"rdf_Dundee_70_azocane",
"[CH2R2]1N[CH2R2][CH2R2][CH2R2][CH2R2][CH2R2][CH2R2]1"
],
[
"rdf_Dundee_71_benzidine",
"[cR2]1[cR2][cR2]([Nv3X3,Nv4X4])[cR2][cR2][cR2]1[cR2]2[cR2][cR2][cR2]([Nv3X3,Nv4X4])[cR2][cR2]2"
],
[
"rdf_Dundee_72_beta-keto/anhydride",
"[C,c](=O)[CX4,CR0X3,O][C,c](=O)"
],
[
"rdf_Dundee_73_biotin_analogue",
"C12C(NC(N1)=O)CSC2"
],
[
"rdf_Dundee_74_Carbocation/anion",
"[C+,c+,C-,c-]"
],
[
"rdf_Dundee_75_catechol",
"c1c([OH])c([OH,NH2,NH])ccc1"
],
[
"rdf_Dundee_76_charged_oxygen_or_sulfur_atoms",
"[O+,o+,S+,s+]"
],
[
"rdf_Dundee_77_chinone",
"C1(=[O,N])C=CC(=[O,N])C=C1"
],
[
"rdf_Dundee_78_chinone",
"C1(=[O,N])C(=[O,N])C=CC=C1"
],
[
"rdf_Dundee_79_conjugated_nitrile_group",
"C=[C!r]C#N"
],
[
"rdf_Dundee_80_crown_ether",
"[OR2,NR2]@[CR2]@[CR2]@[OR2,NR2]@[CR2]@[CR2]@[OR2,NR2]"
],
[
"rdf_Dundee_81_cumarine",
"c1ccc2c(c1)ccc(=O)o2"
],
[
"rdf_Dundee_83_cyanate/aminonitrile/thiocyanate",
"[N,O,S]C#N"
],
[
"rdf_Dundee_85_cycloheptane",
"[CR2]1[CR2][CR2][CR2][CR2][CR2][CR2]1"
],
[
"rdf_Dundee_86_cycloheptane",
"[CR2]1[CR2][CR2]cc[CR2][CR2]1"
],
[
"rdf_Dundee_87_cyclooctane",
"[CR2]1[CR2][CR2][CR2][CR2][CR2][CR2][CR2]1"
],
[
"rdf_Dundee_88_cyclooctane",
"[CR2]1[CR2][CR2]cc[CR2][CR2][CR2]1"
],
[
"rdf_Dundee_89_diaminobenzene",
"[cR2]1[cR2]c([N+0X3R0,nX3R0])c([N+0X3R0,nX3R0])[cR2][cR2]1"
],
[
"rdf_Dundee_90_diaminobenzene",
"[cR2]1[cR2]c([N+0X3R0,nX3R0])[cR2]c([N+0X3R0,nX3R0])[cR2]1"
],
[
"rdf_Dundee_91_diaminobenzene",
"[cR2]1[cR2]c([N+0X3R0,nX3R0])[cR2][cR2]c1([N+0X3R0,nX3R0])"
],
[
"rdf_Dundee_92_diazo_group",
"[N!R]=[N!R]"
],
[
"rdf_Dundee_93_diketo_group",
"[C,c](=O)[C,c](=O)"
],
[
"rdf_Dundee_95_enamine",
"[CX2R0][NX3R0]"
],
[
"rdf_Dundee_98_halogenated_ring",
"c1cc([Cl,Br,I,F])cc([Cl,Br,I,F])c1[Cl,Br,I,F]"
],
[
"rdf_Dundee_99_halogenated_ring",
"c1ccc([Cl,Br,I,F])c([Cl,Br,I,F])c1[Cl,Br,I,F]"
],
[
"rdf_Dundee_100_heavy_metal",
"[Hg,Fe,As,Sb,Zn,Se,se,Te,B,Si]"
],
[
"rdf_Dundee_101_het-C-het_not_in_ring",
"[NX3R0,NX4R0,OR0,SX2R0][CX4][NX3R0,NX4R0,OR0,SX2R0]"
],
[
"rdf_Dundee_102_hydantoin",
"C1NC(=O)NC(=O)1"
],
[
"rdf_Dundee_103_hydrazine",
"N[NH2]"
],
[
"rdf_Dundee_104_hydroquinone",
"[OH]c1ccc([OH,NH2,NH])cc1"
],
[
"rdf_Dundee_105_hydroxamic_acid",
"C(=O)N[OH]"
],
[
"rdf_Dundee_106_imine",
"C=[N!R]"
],
[
"rdf_Dundee_107_imine",
"N=[CR0][N,n,O,S]"
],
[
"rdf_Dundee_109_isocyanate",
"N=C=O"
],
[
"rdf_Dundee_110_isolated_alkene",
"[$([CH2]),$([CH][CX4]),$(C([CX4])[CX4])]=[$([CH2]),$([CH][CX4]),$(C([CX4])[CX4])]"
],
[
"rdf_Dundee_111_ketene",
"C=C=O"
],
[
"rdf_Dundee_112_methylidene-13-dithiole",
"S1C=CSC1=S"
],
[
"rdf_Dundee_113_Michael_acceptor",
"C=!@CC=[O,S]"
],
[
"rdf_Dundee_114_Michael_acceptor",
"[$([CH]),$(CC)]#CC(=O)[C,c]"
],
[
"rdf_Dundee_115_Michael_acceptor",
"[$([CH]),$(CC)]#CS(=O)(=O)[C,c]"
],
[
"rdf_Dundee_116_Michael_acceptor",
"C=C(C=O)C=O"
],
[
"rdf_Dundee_117_Michael_acceptor",
"[$([CH]),$(CC)]#CC(=O)O[C,c]"
],
[
"rdf_Dundee_118_N_oxide",
"[NX2,nX3][OX1]"
],
[
"rdf_Dundee_119_N-acyl-2-amino-5-mercapto-134-thiadiazole",
"s1c(S)nnc1NC=O"
],
[
"rdf_Dundee_120_N-C-halo",
"NC[F,Cl,Br,I]"
],
[
"rdf_Dundee_121_N-halo",
"[NX3,NX4][F,Cl,Br,I]"
],
[
"rdf_Dundee_122_N-hydroxyl_pyridine",
"n[OH]"
],
[
"rdf_Dundee_123_nitro_group",
"[N+](=O)[O-]"
],
[
"rdf_Dundee_124_N-nitroso",
"[#7]-N=O"
],
[
"rdf_Dundee_125_oxime",
"[C,c]=N[OH]"
],
[
"rdf_Dundee_126_oxime",
"[C,c]=NOC=O"
],
[
"rdf_Dundee_127_Oxygen-nitrogen_single_bond",
"[OR0,NR0][OR0,NR0]"
],
[
"rdf_Dundee_128_perfluorinated_chain",
"[CX4](F)(F)[CX4](F)F"
],
[
"rdf_Dundee_130_phenol_ester",
"c1ccccc1OC(=O)[#6]"
],
[
"rdf_Dundee_131_phenyl_carbonate",
"c1ccccc1OC(=O)O"
],
[
"rdf_Dundee_133_phthalimide",
"[cR,CR]~C(=O)NC(=O)~[cR,CR]"
],
[
"rdf_Dundee_134_Polycyclic_aromatic_hydrocarbon",
"a1aa2a3a(a1)A=AA=A3=AA=A2"
],
[
"rdf_Dundee_135_Polycyclic_aromatic_hydrocarbon",
"a21aa3a(aa1aaaa2)aaaa3"
],
[
"rdf_Dundee_136_Polycyclic_aromatic_hydrocarbon",
"a31a(a2a(aa1)aaaa2)aaaa3"
],
[
"rdf_Dundee_137_polyene",
"[CR0]=[CR0][CR0]=[CR0]"
],
[
"rdf_Dundee_138_quaternary_nitrogen",
"[s,S,c,C,n,N,o,O]~[nX3+,NX3+](~[s,S,c,C,n,N])~[s,S,c,C,n,N]"
],
[
"rdf_Dundee_139_quaternary_nitrogen",
"[s,S,c,C,n,N,o,O]~[n+,N+](~[s,S,c,C,n,N,o,O])(~[s,S,c,C,n,N,o,O])~[s,S,c,C,n,N,o,O]"
],
[
"rdf_Dundee_140_quaternary_nitrogen",
"[*]=[N+]=[*]"
],
[
"rdf_Dundee_142_silicon_halogen",
"[Si][F,Cl,Br,I]"
],
[
"rdf_Dundee_143_stilbene",
"c1ccccc1C=Cc2ccccc2"
],
[
"rdf_Dundee_144_sulfinic_acid",
"[SX3](=O)[O-,OH]"
],
[
"rdf_Dundee_145_Sulfonic_acid",
"[C,c]S(=O)(=O)O[C,c]"
],
[
"rdf_Dundee_146_Sulfonic_acid",
"S(=O)(=O)[O-,OH]"
],
[
"rdf_Dundee_148_sulfur_oxygen_single_bond",
"[SX2]O"
],
[
"rdf_Dundee_149_sulphate",
"OS(=O)(=O)[O-]"
],
[
"rdf_Dundee_150_Sulphur-nitrogen_single_bond",
"[SX2H0][N]"
],
[
"rdf_Dundee_151_Thiobenzothiazole",
"c12ccccc1(SC(S)=N2)"
],
[
"rdf_Dundee_152_thiobenzothiazole",
"c12ccccc1(SC(=S)N2)"
],
[
"rdf_Dundee_153_Thiocarbonyl_group",
"[C,c]=S"
],
[
"rdf_Dundee_154_thioester",
"SC=O"
],
[
"rdf_Dundee_155_thiol",
"[S-]"
],
[
"rdf_Dundee_157_Three-membered_heterocycle",
"*1[O,S,N]*1"
],
[
"rdf_Dundee_159_triphenyl_methylsilyl",
"[SiR0,CR0](c1ccccc1)(c2ccccc2)(c3ccccc3)"
],
[
"rdf_Dundee_160_triple_bond",
"C#C"
],
[
"rdf_BMS_161_2halo_pyrazine_3EWG",
"[#7;R1]1[#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#7][#6][#6]1"
],
[
"rdf_BMS_162_2halo_pyrazine_5EWG",
"[#7;R1]1[#6]([F,Cl,Br,I])[#6;!$(c-N)][#7][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6;!$(c-N)]1"
],
[
"rdf_BMS_163_2halo_pyridazine_3EWG",
"[#7;R1]1[#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6][#6][#7]1"
],
[
"rdf_BMS_164_2halo_pyridazine_5EWG",
"[#7;R1]1[#6]([F,Cl,Br,I])[#6][#6][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#7]1"
],
[
"rdf_BMS_165_2halo_pyridine_3EWG",
"[#7;R1]1[#6;!$(c=O)]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6;!$(c-N)][#6][#6;!$(c-N)]1"
],
[
"rdf_BMS_166_2halo_pyridine_5EWG",
"[#7;R1]1[#6;!$(c=O)]([F,Cl,Br,I])[#6][#6;!$(c-N)][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6;!$(c=O);!$(c-N)]1"
],
[
"rdf_BMS_167_2halo_pyrimidine_5EWG",
"[#7;R1]1[#6]([F,Cl,Br,I])[#7][#6][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]1"
],
[
"rdf_BMS_168_3halo_pyridazine_2EWG",
"[#7;R1]1[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]([F,Cl,Br,I])[#6][#6][#7]1"
],
[
"rdf_BMS_169_3halo_pyridazine_4EWG",
"[#7;R1]1[#6][#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6][#7]1"
],
[
"rdf_BMS_170_4_pyridone_3_5_EWG",
"[#7,#8,#16]1~[#6;H]~[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])~[#6](=O)~[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])~[#6;H]1"
],
[
"rdf_BMS_171_4halo_pyridine_3EWG",
"[#7;R1]1[#6;!$(c=O);!$(c-N)][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]([F,Cl,Br,I])[#6][#6;!$(c=O);!$(c-N)]1"
],
[
"rdf_BMS_172_4halo_pyrimidine_2_6EWG",
"[#7]1[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#7;R1][#6]([F,Cl,Br,I])[#6][#6]1([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])"
],
[
"rdf_BMS_173_4halo_pyrimidine_5EWG",
"[#7]1[#6][#7;R1][#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]1"
],
[
"rdf_BMS_175_HOBT_ester",
"O=C(-[!N])O[$(nnn),$([#7]-[#7]=[#7])]"
],
[
"rdf_BMS_176_NO_phosphonate",
"P(=O)ON"
],
[
"rdf_BMS_178_activated_4mem_ring",
"[#6]1~[$(C(=O)),$(S(=O))]~[O,S,N]~[$(C(=O)),$(S(=O))]1"
],
[
"rdf_BMS_179_activated_S#O_3_ring",
"C1~[O,S]~[C,N,O,S]1[a,N,O,S]"
],
[
"rdf_BMS_180_activated_acetylene",
"[$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))]C#[C;!$(C-N);!$(C-n)]"
],
[
"rdf_BMS_181_activated_diazo",
"[N;!R]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])=[N;!R]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])"
],
[
"rdf_BMS_182_activated_vinyl_ester",
"O=COC=[$(C(S(=O)(=O))),$(C(C(F)(F)(F))),$(C(C#N)),$(C(N(=O)(=O))),$(C([N+](=O)[O-])),$(C(C(=O)));!$(C(N))]"
],
[
"rdf_BMS_183_activated_vinyl_sulfonate",
"O(-S(=O)(=O))C=[$(C(S(=O)(=O))),$(C(C(F)(F)(F))),$(C(C#N)),$(C(N(=O)(=O))),$(C([N+](=O)[O-])),$(C(C(=O)));!$(C(N))]"
],
[
"rdf_BMS_185_acyl_123_triazole",
"[#7;R1]1~[#7;R1]~[#7;R1](-C(=O))~[#6]~[#6]1"
],
[
"rdf_BMS_186_acyl_134_triazole",
"[#7]1~[#7]~[#6]~[#7](-C(=O)[!N])~[#6]1"
],
[
"rdf_BMS_187_acyl_activated_NO",
"O=C(-[!N])O[$([#7;+]),$(N(C=[O,S,N])(C=[O,S,N]))]"
],
[
"rdf_BMS_188_acyl_cyanide",
"C(=O)-C#N"
],
[
"rdf_BMS_189_acyl_imidazole",
"[C;!$(C-N)](=O)[#7]1[#6;H1,$([#6]([*;!R]))][#7][#6;H1,$([#6]([*;!R]))][#6;H1,$([#6]([*;!R]))]1"
],
[
"rdf_BMS_190_acyl_pyrazole",
"[C;!$(C-N)](=O)[#7]1[#7][#6;H1,$([#6]([*;!R]))][#6;H1,$([#6]([*;!R]))][#6;H1,$([#6]([*;!R]))]1"
],
[
"rdf_BMS_193_alpha_halo_EWG",
"[$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-])]-[CH,CH2]-[Cl,Br,I,$(O(S(=O)(=O)))]"
],
[
"rdf_BMS_194_alpha_halo_amine",
"[F,Cl,Br,I,$(O(S(=O)(=O)))]-[CH,CH2;!$(C(F)F)]-[N,n]"
],
[
"rdf_BMS_196_alpha_halo_heteroatom",
"[N,n,O,S;!$(S(=O)(=O))]-[CH,CH2;!$(C(F)(F))][F,Cl,Br,I,$(O(S(=O)(=O)))]"
],
[
"rdf_BMS_197_alpha_halo_heteroatom_tert",
"[N,n,O,S;!$(S(=O)(=O))]-C([Cl,Br,I,$(O(S(=O)(=O)))])(C)(C)"
],
[
"rdf_BMS_198_anhydride",
"[$(C(=O)),$(C(=S))]-[O,S]-[$(C(=O)),$(C(=S)),$(C(=[N;!R])),$(C(=N(-[C;X4])))]"
],
[
"rdf_BMS_200_aryl_thiocarbonyl",
"a-[S;X2;!R]-[C;!R](=O)"
],
[
"rdf_BMS_205_azo_filter1",
"[N;!R]=[N;!R]-[N]=[*]"
],
[
"rdf_BMS_206_azo_filter2",
"[N;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!r3;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!$(N-S(=O)(=O));!$(N-C=O)]"
],
[
"rdf_BMS_207_azo_filter3",
"[N;!R]-[N;!R]-[N;!R]"
],
[
"rdf_BMS_208_azo_filter4",
"a-N=N-[N;H2]"
],
[
"rdf_BMS_209_bad_boron",
"[B-,BH2,BH3,$(B(F)(F))]"
],
[
"rdf_BMS_210_bad_cations",
"[C+,F+,Cl+,Br+,I+,Se+]"
],
[
"rdf_BMS_211_benzidine_like",
"c([N;!+])1ccc(c2ccc([N;!+])cc2)cc1"
],
[
"rdf_BMS_212_beta_lactone",
"[#6,#15,#16]1(=O)~[#6]~[#6]~[#8,#16]1"
],
[
"rdf_BMS_214_betalactam_EWG",
"C1(=O)~[#6]~[#6]N1([$(S(=O)(=O)[C,c,O&D2]),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)[C,c,O&D2])])"
],
[
"rdf_BMS_215_bis_activated_aryl_ester",
"O=[C,S]Oc1aaa([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])1"
],
[
"rdf_BMS_216_bis_keto_olefin",
"CC(=O)[$([C&H1]),$(C-F),$(C-Cl),$(C-Br),$(C-I)]=[$([C&H1]),$(C-F),$(C-Cl),$(C-Br),$(C-I)]C(=O)C"
],
[
"rdf_BMS_217_boron_warhead",
"[C,c]~[#5]"
],
[
"rdf_BMS_218_branched_polycyclic_aromatic",
"a1(a2aa(a3aaaaa3)aa(a4aaaaa4)a2)aaaaa1"
],
[
"rdf_BMS_219_carbodiimide_iso#thio#cyanate",
"N=C=[N,O,S]"
],
[
"rdf_BMS_220_carbonyl_halide",
"O=C[F,Cl,Br,I]"
],
[
"rdf_BMS_221_contains_metal",
"[$([Ru]),$([Rh]),$([#34]),$([Pd]),$([Sc]),$([Bi]),$([Sb]),$([Ag]),$([Ti]),$([Al]),$([Cd]),$([V]),$([In]),$([Cr]),$([Sn]),$([Mn]),$([La]),$([Fe]),$([Er]),$([Tm]),$([Yb]),$([Lu]),$([Hf]),$([Ta]),$([W]),$([Re]),$([Co]),$([Os]),$([Ni]),$([Ir]),$([Cu]),$([Zn]),$([Ga]),$([Ge]),$([#33]),$([Y]),$([Zr]),$([Nb]),$([Ce]),$([Pr]),$([Nd]),$([Sm]),$([Eu]),$([Gd]),$([Tb]),$([Dy]),$([Ho]),$([Pt]),$([Au]),$([Hg]),$([Tl]),$([Pb]),$([Ac]),$([Th]),$([Pa]),$([Mo]),$([U]),$([Tc]),$([Te]),$([Po]),$([At])]"
],
[
"rdf_BMS_223_cyano_phosphonate",
"P(O[A,a])(O[A,a])(=O)C#N"
],
[
"rdf_BMS_225_diamino_sulfide",
"[N,n]~[S;!R;D2]~[N,n]"
],
[
"rdf_BMS_226_diazo_carbonyl",
"[$(N=N=C~C=O),$(N#N-C~C=O)]"
],
[
"rdf_BMS_227_diazonium",
"a[N+]#N"
],
[
"rdf_BMS_228_dicarbonyl_sulfonamide",
"[$(N(-C(=O))(-C(=O))(-S(=O))),$(n([#6](=O))([#6](=O))([#16](=O)))]"
],
[
"rdf_BMS_229_disulfide_acyclic",
"[S;!R;X2]-[S;!R;X2]"
],
[
"rdf_BMS_230_disulfonyliminoquinone",
"S(=O)(=O)N=C1C=CC(=NS(=O)(=O))C=C1"
],
[
"rdf_BMS_231_double_trouble_warhead",
"NC(C[S;D1])C([N;H1]([O;D1]))=O"
],
[
"rdf_BMS_233_four_nitriles",
"C#N.C#N.C#N.C#N"
],
[
"rdf_BMS_237_gte_2_sulfonic_acid",
"[C,c]S(=O)(=O)[O;D1].[C,c]S(=O)(=O)[O;D1]"
],
[
"rdf_BMS_239_gte_3_iodine",
"[#53].[#53].[#53]"
],
[
"rdf_BMS_240_gte_4_basic_N",
"[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(Nc)].[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(Nc)].[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(Nc)].[N;!$(N(=[N,O,S,C]));!$(N(S(=O)(=O)));!$(N(C(F)(F)(F)));!$(N(C#N));!$(N(C(=O)));!$(N(C(=S)));!$(N(C(=N)));!$(N(#C));!$(N-c)]"
],
[
"rdf_BMS_241_gte_4_nitro",
"[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)]"
],
[
"rdf_BMS_242_gte_5_phenolic_OH",
"a[O;D1].a[O;D1].a[O;D1].a[O;D1].a[O;D1]"
],
[
"rdf_BMS_244_gte_7_total_hal",
"[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I]"
],
[
"rdf_BMS_245_gte_8_CF2_or_CH2",
"[CH2,$(C(F)(F));R0][CH2,$(C(F)(F));R0][CH2,$(C(F)(F));R0][CH2,$(C(F)(F));R0][CH2,$(C(F)(F));R0][CH2,$(C(F)(F));R0][CH2,$(C(F)(F));R0][CH2,$(C(F)(F));R0]"
],
[
"rdf_BMS_246_halo_5heterocycle_bis_EWG",
"[#7,#8,#16]1[#6]([$(S(=O)(=O)),$([F,Cl]),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])[#6]([$(S(=O)(=O)),$([F,Cl]),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])[#7][#6]1([Cl,Br,I])"
],
[
"rdf_BMS_247_halo_acrylate",
"[$([C;H2]),$([C&H1;$(C-F)]),$([C&H1;$(C-Cl)]),$([C&H1;$(C-Br)]),$([C&H1;$(CI)]),$(C(F)F),$(C(Cl)Cl),$(C(Br)Br),$(C(I)I),$(C(F)Cl),$(C(F)Br),$(C(F)I),$(C(Cl)Br),$(C(Br)I)](=[$([C&H1;$(C(-C(=O)))]),$(C(F)(C(=O))),$(C(Cl)(C(=O))),$(C(Br)(C(=O))),$(C(I)(C(=O))),$(C(C)(C(=O))),$(C(c)(C(=O)))])"
],
[
"rdf_BMS_248_halo_imino",
"C(=[#7])([Cl,Br,I,$(O(S(=O)(=O)))])"
],
[
"rdf_BMS_249_halo_olefin_bis_EWG",
"C([Cl,Br,I,$(O(S(=O)(=O)))])=C([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])"
],
[
"rdf_BMS_250_halo_phenolic_carbonyl",
"C(=O)Oc1c([Cl,F])[cH1,$(c[F,Cl])]c([F,Cl])[cH1,$(c[F,Cl])]c1([F,Cl])"
],
[
"rdf_BMS_251_halo_phenolic_sulfonyl",
"S(=O)Oc1c([Cl,F])[cH1,$(c[F,Cl])]c([F,Cl])[cH1,$(c[F,Cl])]c1([F,Cl])"
],
[
"rdf_BMS_255_hydrazothiourea",
"[N;!R]=NC(=S)N"
],
[
"rdf_BMS_256_hydroxamate_warhead",
"C([N;H1]([O;D1]))=O"
],
[
"rdf_BMS_257_hyperval_sulfur",
"[$([#16&D3]),$([#16&D4])]=,:[#6]"
],
[
"rdf_BMS_260_linear_polycyclic_aromatic_I",
"[$(a12aaaaa1aa3a(aa(aaaa4)a4a3)a2),$(a12aaaaa1aa3a(aaa4a3aaaa4)a2),$(a12aaaaa1a(aa5)a3a(aaa4a3a5aaa4)a2)]"
],
[
"rdf_BMS_261_linear_polycyclic_aromatic_II",
"[$(a12aaaa4a1a3a(aaaa3aa4)aa2),$(a12aaaaa1a3a(aaa4a3aaaa4)aa2),$(a1(a(aaaa4)a4a3a2aaaa3)a2aaaa1)]"
],
[
"rdf_BMS_262_maleimide_etc",
"[$([C;H1]),$(C(-[F,Cl,Br,I]))]1=[$([C;H1]),$(C(-[F,Cl,Br,I]))]C(=O)[N,O,S]C(=O)1"
],
[
"rdf_BMS_263_meldrums_acid_deriv",
"O=C1OC(C)(C)OC(C1)=O"
],
[
"rdf_BMS_264_monofluoroacetate",
"[C;H2](F)C(=O)[O,N,S]"
],
[
"rdf_BMS_265_nitrone",
"[C;!R]=[N+][O;D1]"
],
[
"rdf_BMS_266_nitrosamine",
"N-[N;X2](=O)"
],
[
"rdf_BMS_270_ortho_hydroiminoquinone",
"c1c([N;D1])c([N;D1])c[cH1][cH1]1"
],
[
"rdf_BMS_271_ortho_hydroquinone",
"a1c([O,S;D1])c([O,S;D1])a[cH1][cH1]1"
],
[
"rdf_BMS_272_ortho_nitrophenyl_carbonyl",
"[#6]1(-O-[C;!R](=[O,N;!R]))[#6]([$(N(=O)(=O)),$([N+](=O)[O-])])[#6][#6][#6][#6]1"
],
[
"rdf_BMS_273_ortho_quinone",
"[CH1,$(C(-[Cl,Br,I]))]1=CC(=[O,N,S;!R])C(=[O,N,S])C=[CH1,$(C(-[Cl,Br,I]))]1"
],
[
"rdf_BMS_274_oxaziridine",
"C1~[O,S]~N1"
],
[
"rdf_BMS_276_oxonium",
"[o+,O+]"
],
[
"rdf_BMS_277_para_hydroiminoquinone",
"a1[cH1]c([N;D1])[cH1]ac([N;D1])1"
],
[
"rdf_BMS_278_para_hydroquinone",
"a1[cH1]c([O,S;D1])[cH1]ac([O,S;D1])1"
],
[
"rdf_BMS_279_para_nitrophenyl_ester",
"[#6]1(-O(-[C;!R](-[!N])(=[O,N;!R])))[#6][#6][#6]([$(N(=O)(=O)),$([N+](=O)[O-])])[#6][#6]1"
],
[
"rdf_BMS_280_para_quinone",
"[CH1,$(C(-[Cl,Br,I]))]1=[CH1,$(C(-[Cl,Br,I]))]C(=[O,N,S])[CH1,$(C(-[Cl,Br,I]))]=[CH1,$(C(-[Cl,Br,I]))]C1(=[O,N,S])"
],
[
"rdf_BMS_281_paraquat_like",
"[#6]1[#6][#6]([#6]2[#6][#6][#7;+][#6][#6]2)[#6][#6][#7;+]1"
],
[
"rdf_BMS_283_perchloro_cp",
"C1(Cl)(Cl)C(Cl)C(Cl)=C(Cl)C1(Cl)"
],
[
"rdf_BMS_284_perhalo_dicarbonyl_phenyl",
"c1(C=O)c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c1(C=O)"
],
[
"rdf_BMS_285_perhalo_phenyl",
"c1c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c1([Br,Cl,I])"
],
[
"rdf_BMS_286_peroxide",
"[#8]~[#8]"
],
[
"rdf_BMS_288_phos_serine_warhead",
"NC(COP(O)(O)=O)C(O)=O"
],
[
"rdf_BMS_289_phos_threonine_warhead",
"NC(C(C)OP(O)(O)=O)C(O)=O"
],
[
"rdf_BMS_290_phos_tyrosine_warhead",
"NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O"
],
[
"rdf_BMS_291_phosphite",
"[c,C]-[P;v3]"
],
[
"rdf_BMS_292_phosphonium",
"[#15;+]~[!O]"
],
[
"rdf_BMS_295_phosphorus_phosphorus_bond",
"P~P"
],
[
"rdf_BMS_297_polyene",
"C=[C;!R][C;!R]=[C;!R][C;!R]=[C;!R]"
],
[
"rdf_BMS_298_polyhalo_phenol_a",
"c1c([O;D1])c(-[Cl,Br,I])c(-[Cl,Br,I])cc1.c1c([O;D1])c(-[Cl,Br,I])c(-[Cl,Br,I])cc1"
],
[
"rdf_BMS_299_polyhalo_phenol_b",
"c1c([O;D1])c(-[Cl,Br,I])cc(-[Cl,Br,I])c1.c1c([O;D1])c(-[Cl,Br,I])cc(-[Cl,Br,I])c1"
],
[
"rdf_BMS_300_polyhalo_phenol_c",
"c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1.c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1"
],
[
"rdf_BMS_301_polyhalo_phenol_d",
"c(-[Cl,Br,I])1c([O;D1])c(-[Cl,Br,I])ccc1.c(-[Cl,Br,I])1c([O;D1])c(-[Cl,Br,I])ccc1"
],
[
"rdf_BMS_303_polysulfide",
"[S;D2]-[S;D2]-[S;D2]"
],
[
"rdf_BMS_304_porphyrin",
"[#6;r16,r17,r18]~[#6]1~[#6]~[#6]~[#6](~[#6])~[#7]1"
],
[
"rdf_BMS_306_quat_N_N",
"[N,n;R;+]!@[N,n]"
],
[
"rdf_BMS_307_quat_N_acyl",
"[N,n;+]!@C(=O)"
],
[
"rdf_BMS_308_quinone_methide",
"[#6;!$([#6](-[N,O,S]))]1=[#6;!$([#6](-[N,O,S]))][#6](=[#6])[#6;!$([#6](-[N,O,S]))]=[#6;!$([#6](-[N,O,S]))][#6]1(=[O,N,S])"
],
[
"rdf_BMS_311_sulf_D2_nitrogen",
"[S;D2](-[N;!$(N(=C));!$(N(-S(=O)(=O)));!$(N(-C(=O)))])"
],
[
"rdf_BMS_312_sulf_D2_oxygen_D2",
"[S;D2][O;D2]"
],
[
"rdf_BMS_313_sulf_D3_nitrogen",
"[S;D3](-N)(-[c,C])(-[c,C])"
],
[
"rdf_BMS_314_sulfite_sulfate_ester",
"[C,c]OS(=O)O[C,c]"
],
[
"rdf_BMS_315_sulfonium",
"[S+;X3;$(S-C);!$(S-[O;D1])]"
],
[
"rdf_BMS_316_sulfonyl_anhydride",
"[$(C(=O)),$(S(=O)(=O))][O,S](S(=O)(=O))"
],
[
"rdf_BMS_317_sulfonyl_halide",
"S(=O)(=O)[F,Cl,Br,I]"
],
[
"rdf_BMS_318_sulfonyl_heteroatom",
"[!#6;!#1;!#11;!#19]O(S(=O)(=O)(-[C,c]))"
],
[
"rdf_BMS_321_thio_hydroxamate",
"[S;D2]([$(N(=C)),$(N(-S(=O)(=O))),$(N(-C(=O)))])"
],
[
"rdf_BMS_322_thio_xanthate",
"[S;!R]-[C;!R](=[S;!R])(-[S;!R])"
],
[
"rdf_BMS_323_thiocarbonate",
"SC(=O)[O,S]"
],
[
"rdf_BMS_324_thioester",
"[S;!R;H0]C(=[S,O;!R])([!O;!S;!N])"
],
[
"rdf_BMS_325_thiol_warhead",
"NC(C[S;D1])C(O)=O"
],
[
"rdf_BMS_326_thiopyrylium",
"c1[S,s;+]cccc1"
],
[
"rdf_BMS_327_thiosulfoxide",
"[C,c][S;X3](~O)-S"
],
[
"rdf_BMS_328_triamide",
"[$(N(-C(=O))(-C(=O))(-C(=O))),$(n([#6](=O))([#6](=O))([#6](=O)))]"
],
[
"rdf_BMS_329_triaryl_phosphine_oxide",
"P(=O)(a)(a)(a)"
],
[
"rdf_BMS_330_trichloromethyl_ketone",
"[$(C(=O));!$(C-N);!$(C-O);!$(C-S)]C(Cl)(Cl)(Cl)"
],
[
"rdf_BMS_331_triflate",
"OS(=O)(=O)(C(F)(F)(F))"
],
[
"rdf_BMS_333_trifluoroacetate_thioester",
"C(F)(F)(F)C(=O)S"
],
[
"rdf_BMS_334_trifluoromethyl_ketone",
"[$(C(=O));!$(C-N);!$(C-O);!$(C-S)]C(F)(F)(F)"
],
[
"rdf_BMS_335_trihalovinyl_heteroatom",
"C(-[Cl,Br,I])(-[Cl,Br,I])=C(-[Cl,Br,I])(-[N,O,S])"
],
[
"rdf_BMS_336_trinitro_aromatic",
"[$(a1aaa([$(N(=O)(=O)),$([N+](=O)[O-])])a([$(N(=O)(=O)),$([N+](=O)[O-])])a1([$(N(=O)(=O)),$([N+](=O)[O-])])),$(a1aa([$(N(=O)(=O)),$([N+](=O)[O-])])a([$(N(=O)(=O)),$([N+](=O)[O-])])aa1([$(N(=O)(=O)),$([N+](=O)[O-])])),$(a1a([$(N(=O)(=O)),$([N+](=O)[O-])])aa([$(N(=O)(=O)),$([N+](=O)[O-])])aa1([$(N(=O)(=O)),$([N+](=O)[O-])]))]"
],
[
"rdf_BMS_337_trinitromethane_derivative",
"C([$([N+](=O)[O-]),$(N(=O)=O)])([$([N+](=O)[O-]),$(N(=O)=O)])([$([N+](=O)[O-]),$(N(=O)=O)])"
],
[
"rdf_BMS_338_tris_activated_aryl_ester",
"[$(O=[C,S]Oc1a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa1),$(O=[C,S]Oc1a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aaa([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])1),$(O=[C,S]Oc1a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])a1),$(O=[C,S]Oc1a([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa([$(S(=O)(=O)),F,$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])1)]"
],
[
"rdf_BMS_339_trisub_bis_act_olefin",
"[CH;!R;!$(C-N)]=C([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])"
],
[
"rdf_BMS_340_vinyl_carbonyl_EWG",
"[C;!R]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])=[C;!R]([C;!R](=O))([!$([#8]);!$([#7])])"
],
[
"rdf_PAINS_341_ene_six_het_A483",
"[#6]-1(-[#6](~[!#6&!#1]~[#6]-[!#6&!#1]-[#6]-1=[!#6&!#1])~[!#6&!#1])=[#6;!R]"
],
[
"rdf_PAINS_342_hzone_phenol_A479",
"c:1:c:c(:c(:c:c:1)-[#6]=[#7]-[#7])-[O;H1]"
],
[
"rdf_PAINS_343_anil_di_alk_A478",
"[C;H2]N([C;H2])c1cc([$([H]),$([C;H2]),$([O][C;H2][C;H2])])c(N)c([H])c1"
],
[
"rdf_PAINS_344_indol_3yl_alk461",
"n:1(c(c(c:2:c:1:c:c:c:c:2-[H])-[C;D4]-[H])-[$([C;H2]),$([C]=,:[!C]),$([C;H1][N]),$([C;H1]([C;H2])[N;H1][C;H2]),$([C;H1]([C;H2])[C;H2][N;H1][C;H2])])-[$([H]),$([C;H2])]"
],
[
"rdf_PAINS_345_quinone_A370",
"[!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1"
],
[
"rdf_PAINS_346_azo_A324",
"[#7;!R]=[#7]"
],
[
"rdf_PAINS_347_imine_one_A321",
"[#6]-[#6](=[!#6&!#1;!R])-[#6](=[!#6&!#1;!R])-[$([#6]),$([#16](=[#8])=[#8])]"
],
[
"rdf_PAINS_348_mannich_A296",
"[#7]-[C;X4]-c1ccccc1-[O;H1]"
],
[
"rdf_PAINS_349_anil_di_alk_B251",
"c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6]=[#6]"
],
[
"rdf_PAINS_350_anil_di_alk_C246",
"c:1:c:c(:c:c:c:1-[#8]-[#6;X4])-[#7](-[#6;X4])-[$([#1]),$([#6;X4])]"
],
[
"rdf_PAINS_351_ene_rhod_A235",
"[#7]-1-[#6](=[#16])-[#16]-[#6](=[#6])-[#6]-1=[#8]"
],
[
"rdf_PAINS_352_hzone_phenol_B215",
"c:1(:c:c:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1]"
],
[
"rdf_PAINS_353_ene_five_hetA1201A",
"[#6]-1(=[#6])-[#6]=[#7]-[#7,#8,#16]-[#6]-1=[#8]"
],
[
"rdf_PAINS_354_ene_five_het_A201",
"[#6]-1(=[#6])-[#6]=[#7]-[!#6&!#1]-[#6]-1=[#8]"
],
[
"rdf_PAINS_355_anil_di_alk_D198",
"c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6;X4]-[$([#8]-[#1]),$([#6]=[#6]-[#1]),$([#7]-[#6;X4])]"
],
[
"rdf_PAINS_356_imine_one_isatin189",
"[#8]=[#6]-2-[#6](=!@[#7]-[#7])-c:1:c:c:c:c:c:1-[#7]-2"
],
[
"rdf_PAINS_357_anil_di_alk_E186",
"[#6](-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[$([#1]),$([#6](-[#1])-[#1])])-[#6](-[#1])-[$([#1]),$([#6]-[#1])])-[#1])-[#1]"
],
[
"rdf_PAINS_358_thiaz_ene_A128",
"[#6]-1(=[#6](-[$([#1]),$([#6](-[#1])-[#1]),$([#6]=[#8])])-[#16]-[#6](-[#7]-1-[$([#1]),$([#6]-[#1]),$([#6]:[#6])])=[#7;!R])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]"
],
[
"rdf_PAINS_359_pyrrole_A118",
"n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6;X4])-[#1])-[#6;X4]"
],
[
"rdf_PAINS_360_catechol_A92",
"c:1:c:c(:c(:c:c:1)-[#8;H1])-[#8;H1]"
],
[
"rdf_PAINS_361_ene_five_het_B90",
"[#6]-1(=[#6])-[#6](-[#7]=[#6]-[#16]-1)=[#8]"
],
[
"rdf_PAINS_362_imine_one_fives89",
"[#6]-1=[!#1]-[!#6&!#1]-[#6](-[#6]-1=[!#6&!#1;!R])=[#8]"
],
[
"rdf_PAINS_363_ene_five_het_C85",
"[#6]-1(-[#6](-[#6]=[#6]-[!#6&!#1]-1)=[#6])=[!#6&!#1]"
],
[
"rdf_PAINS_364_hzone_pipzn79",
"CN1[C;H2][C;H2]N(N=[C;H1][#6]=,:[#6])[C;H2][C;H2]1"
],
[
"rdf_PAINS_365_keto_keto_beta_A68",
"c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6;X4]-[#6]-2=[#8]"
],
[
"rdf_PAINS_366_hzone_pyrrol64",
"Cn1cccc1C=NN"
],
[
"rdf_PAINS_367_ene_one_ene_A57",
"[#6]=!@[#6](-[!#1])-@[#6](=!@[!#6&!#1])-@[#6](=!@[#6])-[!#1]"
],
[
"rdf_PAINS_368_cyano_ene_amine_A56",
"N#CC=C(N)C(C#N)C#N"
],
[
"rdf_PAINS_369_ene_five_one_A55",
"c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6](=[#6])-[#6]-2=[#8]"
],
[
"rdf_PAINS_370_cyano_pyridone_A54",
"N#Cc1ccc[#7;H1]c1=S"
],
[
"rdf_PAINS_371_anil_alk_ene51",
"c:1:c:c-2:c(:c:c:1)-[#6]-3-[#6](-[#6]-[#7]-2)-[#6]-[#6]=[#6]-3"
],
[
"rdf_PAINS_372_amino_acridine_A46",
"c:1:c:2:c(:c:c:c:1):n:c:3:c(:c:2-[#7]):c:c:c:c:3"
],
[
"rdf_PAINS_373_ene_five_het_D46",
"[#6]-1(=[#6])-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8]"
],
[
"rdf_PAINS_374_thiophene_amino_Aa45",
"[H]N([H])c1sc([!#1])c([!#1])c1C=O"
],
[
"rdf_PAINS_375_ene_five_het_E44",
"[#7]-[#6]=!@[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[!#6&!#1]-2"
],
[
"rdf_PAINS_376_sulfonamide_A43",
"NS(=O)(=O)c1cc([F,Cl,Br,I])cc([F,Cl,Br,I])c1O"
],
[
"rdf_PAINS_377_thio_ketone43",
"[#6]-[#6](=[#16])-[#6]"
],
[
"rdf_PAINS_378_sulfonamide_B41",
"[H]N(c1ccc([O;H1])cc1)S(=O)=O"
],
[
"rdf_PAINS_379_anil_no_alk40",
"c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[$([#8]),$([#7]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#7](-[#1])-[#1]"
],
[
"rdf_PAINS_380_thiophene_amino_Ab40",
"[$([#1]),$([#6](-[#1])-[#1]),$([#6]:[#6])]-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#16]:[#6]:[#6]:[#6]:1)]"
],
[
"rdf_PAINS_381_het_pyridiniums_A39",
"[H]c1c([$([N]),$([H])])ccc2ccc[n+]([$([O;X1]),$([C;H3]),$([#6][#6]:[#6]),$([#6][#6][#8]),$([#6][#6](C)=[#8]),$([#6][#6](N)=[#8]),$([#6][#6][#6])])c12"
],
[
"rdf_PAINS_382_anthranil_one_A38",
"CC(=O)c1ccccc1[#7;H1][!$([#6]=[#8])]"
],
[
"rdf_PAINS_383_cyano_imine_A37",
"[#7;H1][#7]=[#6](-[#6]#[#7])-[#6]=[!#6&!#1;!R]"
],
[
"rdf_PAINS_384_diazox_sulfon_A36",
"[#7](-c:1:c:c:c:c:c:1)-[#16](=[#8])(=[#8])-[#6]:2:[#6]:[#6]:[#6]:[#6]:3:[#7]:[$([#8]),$([#16])]:[#7]:[#6]:2:3"
],
[
"rdf_PAINS_385_hzone_anil_di_alk35",
"[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])=[#7]-[#7]-[$([#6](=[#8])-[#6](-[#1])(-[#1])-[#16]-[#6]:[#7]),$([#6](=[#8])-[#6](-[#1])(-[#1])-[!#1]:[!#1]:[#7]),$([#6](=[#8])-[#6]:[#6]-[#8]-[#1]),$([#6]:[#7]),$([#6](-[#1])(-[#1])-[#6](-[#1])-[#8]-[#1])])-[#1])-[#1]"
],
[
"rdf_PAINS_386_rhod_sat_A33",
"[#7]-1-[#6](=[#16])-[#16]-[#6;X4]-[#6]-1=[#8]"
],
[
"rdf_PAINS_387_hzone_enamin30",
"[#7][#7]=[#6][#6](-[$([#1]),$([#6])])=[#6]([#6])-!@[$([#7]),$([#8])]"
],
[
"rdf_PAINS_388_pyrrole_B29",
"[#6;X4]c1ccc([#6]:[#6])n1c2ccccc2"
],
[
"rdf_PAINS_389_thiophene_hydroxy28",
"s1ccc(c1)-[#8;H1]"
],
[
"rdf_PAINS_390_cyano_pyridone_B27",
"[!#6][#6]1=,:[#7][#6]([#6])=,:[#6](C#N)[#6](=O)[#7]1"
],
[
"rdf_PAINS_391_imine_one_sixes27",
"[#6]-1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])=[#7]"
],
[
"rdf_PAINS_392_dyes5A27",
"[#6]=,:[#6]:[#7]([#6])~[#6]:[#6]=,:[#6][#6]~[#6]:[#7]"
],
[
"rdf_PAINS_393_naphth_amino_A25",
"c1cc2cccc3[#7][#6]=,:[#7]c(c1)c23"
],
[
"rdf_PAINS_394_naphth_amino_B25",
"[C;X4]1[N;H1]c3cccc2cccc([N;H1]1)c23"
],
[
"rdf_PAINS_395_ene_one_ester24",
"[#6]-[#8]-[#6](=[#8])-[#6](-[#7][#6])=[#6]-[#6](-[#6])=[#8]"
],
[
"rdf_PAINS_396_thio_dibenzo23",
"S=[#6]1[#6]=,:[#6][!#6,!#6][#6]=,:[#6]1"
],
[
"rdf_PAINS_397_cyano_cyano_A23",
"[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[$([#6]#[#7]),$([#6]=[#7])])-[#6]#[#7]"
],
[
"rdf_PAINS_398_hzone_acyl_naphthol22",
"[H]c2c([H])c([H])c1c([H])c(C(=O)NN=C)c(O)c([H])c1c2[H]"
],
[
"rdf_PAINS_399_het_65_A21",
"O=Cc1cnn2c([#8;H1])ccnc12"
],
[
"rdf_PAINS_400_imidazole_A19",
"n:1:c(:n(:c(:c:1-c:2:c:c:c:c:c:2)-c:3:c:c:c:c:c:3)-[#1])-[#6]:[!#1]"
],
[
"rdf_PAINS_401_ene_cyano_A19",
"[#6](-[#6]#[#7])(-[#6]#[#7])=[#6]-c:1:c:c:c:c:c:1"
],
[
"rdf_PAINS_402_anthranil_acid_A19",
"C=NNc1ccccc1C(=O)[#8;H1]"
],
[
"rdf_PAINS_403_dyes3A19",
"[#6]-,:[#6]:[#7+]=,:[#6][#6]=[#6][#7][#6;X4]"
],
[
"rdf_PAINS_404_dhp_bis_amino_CN19",
"[#6]=,:[#6]C1C(C#N)=C(N)SC(N)=C1C#N"
],
[
"rdf_PAINS_405_het_6_tetrazine18",
"[#7]~[#6]:1:[#7]:[#7]:[#6](:[$([#7]),$([#6]-[#1]),$([#6]-[#7]-[#1])]:[$([#7]),$([#6]-[#7])]:1)-[$([#7]-[#1]),$([#8]-[#6](-[#1])-[#1])]"
],
[
"rdf_PAINS_406_ene_one_hal17",
"[#6]-[#6]=[#6](-[F,Cl,Br,I])-[#6](=[#8])-[#6]"
],
[
"rdf_PAINS_407_cyano_imine_B17",
"N#CC(C#N)=NNc1ccccc1"
],
[
"rdf_PAINS_408_thiaz_ene_B17",
"[#6]NC(=O)-!@[#6]1=,:[#6]([$([N]),$(NC(=O)[#6]:[#6])])[#7]([$([#6;H2]-[#6;H1]=[#6;H2]),$([#6]=,:[#6])])[#6](=S)[#16]1"
],
[
"rdf_PAINS_409_ene_rhod_B16",
"[H]C([$([#6]-[#35]),$([#6]:[#6](-[#1]):[#6](-[F,Cl,Br,I]):[#6]:[#6]-[F,Cl,Br,I]),$([#6]:[#6](-[#1]):[#6](-[#1]):[#6]-[#16]-[#6](-[#1])-[#1]),$([#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-[#8]-[#6;H2]),$([#6]:1:[#6](-[#6;H2]):[#7](-[#6;H2]):[#6](-[#6;H2]):[#6]:1)])=C1SC(=O)[N]C1=O"
],
[
"rdf_PAINS_410_thio_carbonate_A15",
"[#7,#8]c2ccc1oc(=[#8,#16])sc1c2"
],
[
"rdf_PAINS_411_anil_di_alk_furan_A15",
"[#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-c:1:c(:c(:c(:o:1)-[#6]=[#7]-[#7](-[#1])-[#6]=[!#6&!#1])-[#1])-[#1]"
],
[
"rdf_PAINS_412_ene_five_het_F15",
"O=[#6]2[#6](=!@[#6]c1ccccc1)Sc3ccccc23"
],
[
"rdf_PAINS_413_anil_di_alk_F14",
"c:1:c:c(:c:c:c:1-[#6;X4]-c:2:c:c:c(:c:c:2)-[#7](-[$([#1]),$([#6;X4])])-[$([#1]),$([#6;X4])])-[#7](-[$([#1]),$([#6;X4])])-[$([#1]),$([#6;X4])]"
],
[
"rdf_PAINS_414_hzone_anil14",
"c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#6]=[#7]-[#7]-[#1]"
],
[
"rdf_PAINS_415_het_5_pyrazole_OH14",
"c1(nn(c(c1-[$([#1]),$([#6]-[#1])])-[#8]-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6;X4]"
],
[
"rdf_PAINS_416_het_thio_666_A13",
"c:2(:c:1-[#16]-c:3:c(-[#7](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])-[$([#1]),$([#6](-[#1])(-[#1])-[#1]),$([#6](-[#1])(-[#1])-[#6]-[#1])]):c(:c(~[$([#1]),$([#6]:[#6])]):c(:c:3-[#1])-[$([#1]),$([#7](-[#1])-[#1]),$([#8]-[#6;X4])])~[$([#1]),$([#7](-[#1])-[#6;X4]),$([#6]:[#6])])-[#1]"
],
[
"rdf_PAINS_417_styrene_A13",
"[#6]-2-[#6]-c:1:c(:c:c:c:c:1)-[#6](-c:3:c:c:c:c:c-2:3)=[#6]-[#6]"
],
[
"rdf_PAINS_418_ene_rhod_C13",
"[#16]-1-[#6](=[#7]-[#6]:[#6])-[#7](-[$([#1]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]),$([#6]:[#6])])-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]:[#6]:[#6]-[#17]),$([#6]:[!#6&!#1])]"
],
[
"rdf_PAINS_419_dhp_amino_CN_A13",
"[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]=[#6])-[#8]-1)-[#6](-[#1])-[#1]"
],
[
"rdf_PAINS_420_cyano_imine_C12",
"[#8]=[#16](=[#8])-[#6](-[#6]#[#7])=[#7]-[#7]-[#1]"
],
[
"rdf_PAINS_421_thio_urea_A12",
"c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2"
],
[
"rdf_PAINS_422_thiophene_amino_B12",
"c:1:c(:c:c:c:c:1)-[#7](-[#1])-c:2:c(:c(:c(:s:2)-[$([#6]=[#8]),$([#6]#[#7]),$([#6](-[#8]-[#1])=[#6])])-[#7])-[$([#6]#[#7]),$([#6](:[#7]):[#7])]"
],
[
"rdf_PAINS_423_keto_keto_beta_B12",
"[#6;X4]-1-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8]"
],
[
"rdf_PAINS_424_keto_phenone_A11",
"c:1:c-3:c(:c:c:c:1)-[#6]:2:[#7]:[!#1]:[#6]:[#6]:[#6]:2-[#6]-3=[#8]"
],
[
"rdf_PAINS_425_cyano_pyridone_C11",
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],
[
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"[#6]-1(=[#6](-!@[#6]=[#7])-[#16]-[#6](-[#7]-1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])]"
],
[
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],
[
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"[!#1]:[!#1]-[#6](-[$([#1]),$([#6]#[#7])])=[#6]-1-[#6]=:[#6]-[#6](=[$([#8]),$([#7;!R])])-[#6]=:[#6]-1"
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"c:1:c:c-2:c(:c:c:1)-[#6]-[#6](-c:3:c(-[#16]-2):c(:c(-[#1]):c(:c:3-[#1])-[$([#1]),$([#8]),$([#16;X2]),$([#6;X4]),$([#7](-[$([#1]),$([#6;X4])])-[$([#1]),$([#6;X4])])])-[#1])-[#7](-[$([#1]),$([#6;X4])])-[$([#1]),$([#6;X4])]"
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[
"rdf_PAINS_430_ene_five_het_G10",
"[#6]-1(=[#6])-[#6](-[#7,#16,#8][#6](-[!#1])=[#7]-1)=[#8]"
],
[
"rdf_PAINS_431_acyl_het_A9",
"[#7+](:[!#1]:[!#1]:[!#1])-[!#1]=[#8]"
],
[
"rdf_PAINS_432_anil_di_alk_G9",
"[#6;X4]-[#7](-[#6;X4])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6]2=:[#7][#6]:[#6]:[!#1]2)-[#1])-[#1]"
],
[
"rdf_PAINS_433_dhp_keto_A9",
"[#7]-1(-[$([#6;X4]),$([#1])])-[#6]=:[#6](-[#6](=[#8])-[#6]:[#6]:[#6])-[#6](-[#6])-[#6](=[#6]-1-[#6](-[#1])(-[#1])-[#1])-[$([#6]=[#8]),$([#6]#[#7])]"
],
[
"rdf_PAINS_434_thio_urea_B9",
"c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2"
],
[
"rdf_PAINS_435_anil_alk_bim9",
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],
[
"rdf_PAINS_436_imine_imine_A9",
"c:1:c:c-2:c(:c:c:1)-[#7]=[#6]-[#6]-2=[#7;!R]"
],
[
"rdf_PAINS_437_thio_urea_C9",
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],
[
"rdf_PAINS_438_imine_one_fives_B9",
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],
[
"rdf_PAINS_439_dhp_amino_CN_B9",
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[
"rdf_PAINS_440_anil_OC_no_alk_A8",
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[
"rdf_PAINS_441_het_thio_66_one8",
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[
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[
"rdf_PAINS_443_het_thio_5_A8",
"[#6](-[#1])(-[#1])-[#16;X2]-c:1:n:c(:c(:n:1-!@[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)-[#1]"
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[
"rdf_PAINS_444_anil_di_alk_ene_A8",
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[
"rdf_PAINS_450_thiaz_ene_D8",
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[
"rdf_PAINS_453_het_65_B7",
"[!#1]:1:[!#1]-2:[!#1](:[!#1]:[!#1]:[!#1]:1)-[#7](-[#1])-[#7](-[#6]-2=[#8])-[#6]"
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[
"rdf_PAINS_454_keto_keto_beta_C7",
"c:1:c:c-2:c(:c:c:1)-[#6](=[#6](-[#6]-2=[#8])-[#6])-[#8]-[#1]"
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[
"rdf_PAINS_455_het_66_A7",
"c:2:c:c:1:n:n:c(:n:c:1:c:c:2)-[#6](-[#1])(-[#1])-[#6]=[#8]"
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[
"rdf_PAINS_456_thio_urea_E7",
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[
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[
"rdf_PAINS_458_hzone_phenone7",
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[
"rdf_PAINS_460_ene_cyano_B7",
"[#6]-1(=[#6]-[#6](-c:2:c:c(:c(:n:c-1:2)-[#7](-[#1])-[#1])-[#6]#[#7])=[#6])-[#6]#[#7]"
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[
"rdf_PAINS_461_dhp_amino_CN_C7",
"[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]:[#6])-[#8]-1)-[#6]#[#7]"
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[
"rdf_PAINS_463_ene_five_het_H6",
"[#7]-1=[#6]-[#6](-[#6](-[#7]-1)=[#16])=[#6]"
],
[
"rdf_PAINS_464_thio_amide_A6",
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],
[
"rdf_PAINS_465_ene_cyano_C6",
"[#6]=[#6](-[#6]#[#7])-[#6](=[#7]-[#1])-[#7]-[#7]"
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[
"rdf_PAINS_466_hzone_furan_A6",
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],
[
"rdf_PAINS_467_anil_di_alk_H6",
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],
[
"rdf_PAINS_468_het_65_C6",
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],
[
"rdf_PAINS_469_thio_urea_F6",
"[#6]-1-[#7](-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#7]-1-[#1]"
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[
"rdf_PAINS_470_ene_five_het_I6",
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[
"rdf_PAINS_471_keto_keto_gamma5",
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],
[
"rdf_PAINS_472_quinone_B5",
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],
[
"rdf_PAINS_473_het_6_pyridone_OH5",
"[#8](-[#1])-c:1:n:c(:c:c:c:1)-[#8]-[#1]"
],
[
"rdf_PAINS_474_hzone_naphth_A5",
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],
[
"rdf_PAINS_475_thio_ester_A5",
"[#6]-1=[#6](-[#16]-[#6](-[#6]=[#6]-1)=[#16])-[#7]"
],
[
"rdf_PAINS_476_ene_misc_A5",
"[#6]-1=[#6]-[#6](-[#8]-[#6]-1-[#8])(-[#8])-[#6]"
],
[
"rdf_PAINS_477_cyano_pyridone_D5",
"[#8]=[#6]-1-[#6](=[#6]-[#6](=[#7]-[#7]-1)-[#6]=[#8])-[#6]#[#7]"
],
[
"rdf_PAINS_478_het_65_Db5",
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],
[
"rdf_PAINS_479_het_666_A5",
"[#7]N-2-c:1:c:c:c:c:c:1-[#6](=[#7])-c:3:c-2:c:c:c:c:3"
],
[
"rdf_PAINS_480_diazox_sulfon_B5",
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[
"rdf_PAINS_481_anil_NH_alk_A5",
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],
[
"rdf_PAINS_482_sulfonamide_C5",
"c:1(:c(:c-3:c(:c(:c:1-[#7](-[#1])-[#16](=[#8])(=[#8])-c:2:c:c:c(:c:c:2)-[!#6&!#1])-[#1])-[#8]-[#6](-[#8]-3)(-[#1])-[#1])-[#1])-[#1]"
],
[
"rdf_PAINS_483_het_thio_N_555",
"[#6](-[#1])-[#6]:2:[#7]:[#7](-c:1:c:c:c:c:c:1):[#16]:3:[!#6&!#1]:[!#1]:[#6]:[#6]:2:3"
],
[
"rdf_PAINS_484_keto_keto_beta_D5",
"[#8]=[#6]-[#6]=[#6](-[#1])-[#8]-[#1]"
],
[
"rdf_PAINS_485_ene_rhod_H5",
"[#7]-1-2-[#6](=[#7]-[#6](=[#8])-[#6](=[#7]-1)-[#6](-[#1])-[#1])-[#16]-[#6](=[#6](-[#1])-[#6]:[#6])-[#6]-2=[#8]"
],
[
"rdf_PAINS_486_imine_ene_A5",
"[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7](-[#6;X4])-[#6;X4]"
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[
"rdf_PAINS_487_het_thio_656a5",
"c:1:3:c(:c:c:c:c:1):c:2:n:n:c(-[#16]-[#6](-[#1])(-[#1])-[#6]=[#8]):n:c:2:n:3-[#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1]"
],
[
"rdf_PAINS_488_pyrrole_D5",
"n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])-[#1])-[#1]"
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[
"rdf_PAINS_489_pyrrole_E5",
"n2(-[#6]:1:[!#1]:[!#6&!#1]:[!#1]:[#6]:1-[#1])c(c(-[#1])c(c2-[#6;X4])-[#1])-[#6;X4]"
],
[
"rdf_PAINS_490_thio_urea_G5",
"c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6]([#7;R])[#7;R]"
],
[
"rdf_PAINS_491_anisol_A5",
"c:1(:c(:c(:c(:c(:c:1-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#8]-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[$([#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])])-[#1])-[#8]-[#6](-[#1])-[#1]"
],
[
"rdf_PAINS_492_pyrrole_F5",
"n2(-[#6]:1:[#6](-[#6]#[#7]):[#6]:[#6]:[!#6&!#1]:1)c(c(-[#1])c(c2)-[#1])-[#1]"
],
[
"rdf_PAINS_493_dhp_amino_CN_D5",
"[#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:c:c:s:1)-[#8]-2"
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[
"rdf_PAINS_494_thiazole_amine_A4",
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[
"rdf_PAINS_495_het_6_imidate_A4",
"[#7]=[#6]-1-[#7](-[#1])-[#6](=[#6](-[#7]-[#1])-[#7]=[#7]-1)-[#7]-[#1]"
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[
"rdf_PAINS_496_anil_OC_no_alk_B4",
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[
"rdf_PAINS_497_styrene_C4",
"c:1:c:c-2:c(:c:c:1)-[#6]-[#16]-c3c(-[#6]-2=[#6])ccs3"
],
[
"rdf_PAINS_498_azulene4",
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],
[
"rdf_PAINS_499_furan_acid_A4",
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[
"rdf_PAINS_500_cyano_pyridone_E4",
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[
"rdf_PAINS_501_anil_alk_thio4",
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[
"rdf_PAINS_502_anil_di_alk_I4",
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[
"rdf_PAINS_503_het_thio_6_furan4",
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[
"rdf_PAINS_504_anil_di_alk_ene_B4",
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[
"rdf_PAINS_505_imine_one_B4",
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[
"rdf_PAINS_506_anil_OC_alk_A4",
"c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):o:c:3:c(-[#1]):c(:c(-[#8]-[#6](-[#1])-[#1]):c(:c:2:3)-[#1])-[#7](-[#1])-[#6](-[#1])-[#1]"
],
[
"rdf_PAINS_507_ene_five_het_J4",
"[#16]=[#6]-1-[#7](-[#1])-[#6]=[#6]-[#6]-2=[#6]-1-[#6](=[#8])-[#8]-[#6]-2=[#6]-[#1]"
],
[
"rdf_PAINS_508_pyrrole_G4",
"n2(-c:1:c(:c:c(:c(:c:1)-[#1])-[$([#7](-[#1])-[#1]),$([#6]:[#7])])-[#1])c(c(-[#1])c(c2-[#1])-[#1])-[#1]"
],
[
"rdf_PAINS_509_ene_five_het_K4",
"n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])=[#6]-2-[#6](=[#8])-[!#6&!#1]-[#6]=:[!#1]-2)-[#1])-[#1]"
],
[
"rdf_PAINS_510_cyano_ene_amine_B4",
"[#6]=[#6]-[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[#6]#[#7])=[#6]-[#7](-[#1])-[#1]"
],
[
"rdf_PAINS_511_thio_ester_B4",
"[#6]:[#6]-[#6](=[#16;X1])-[#16;X2]-[#6](-[#1])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]"
],
[
"rdf_PAINS_512_ene_five_het_L4",
"[#8]=[#6]-3-[#6](=!@[#6](-[#1])-c:1:c:n:c:c:1)-c:2:c:c:c:c:c:2-[#7]-3"
],
[
"rdf_PAINS_513_hzone_thiophene_B4",
"c:1(:c(:c(:c(:s:1)-[#1])-[#1])-[$([#1]),$([#6](-[#1])-[#1])])-[#6](-[#1])=[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2"
],
[
"rdf_PAINS_514_dhp_amino_CN_E4",
"[#6](-[#1])(-[#1])-[#16;X2]-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](-[#6]#[#7])-[#6](=[#8])-[#7]-1"
],
[
"rdf_PAINS_515_het_5_B4",
"[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#7](-[#1])-[#6]=[#8])-[#6](-[#1])(-[#1])-[#6]-2=[#8]"
],
[
"rdf_PAINS_516_imine_imine_B3",
"[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7]=[#6]"
],
[
"rdf_PAINS_517_thiazole_amine_B3",
"c:1(:c:c:c(:c:c:1)-[#6](-[#1])-[#1])-c:2:c(:s:c(:n:2)-[#7](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#1]"
],
[
"rdf_PAINS_518_imine_ene_one_A3",
"[#6]-2(-[#6]=[#7]-c:1:c:c:c:c:c:1-[#7]-2)=[#6](-[#1])-[#6]=[#8]"
],
[
"rdf_PAINS_519_diazox_A3",
"[#8](-c:1:c:c:c:c:c:1)-c:3:c:c:2:n:o:n:c:2:c:c:3"
],
[
"rdf_PAINS_520_ene_one_A3",
"[!#1]:1:[!#1]:[!#1]:[!#1](:[!#1]:[!#1]:1)-[#6](-[#1])=[#6](-[#1])-[#6](-[#7]-c:2:c:c:c:3:c(:c:2):c:c:c(:n:3)-[#7](-[#6])-[#6])=[#8]"
],
[
"rdf_PAINS_521_anil_OC_no_alk_C3",
"[#7](-[#1])(-[#1])-c:1:c(:c:c:c:n:1)-[#8]-[#6](-[#1])(-[#1])-[#6]:[#6]"
],
[
"rdf_PAINS_522_thiazol_SC_A3",
"[#6]-[#16;X2]-c:1:n:c(:c:s:1)-[#1]"
],
[
"rdf_PAINS_523_het_666_B3",
"c:1:c-3:c(:c:c:c:1)-[#7](-c:2:c:c:c:c:c:2-[#8]-3)-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]"
],
[
"rdf_PAINS_524_furan_A3",
"c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6]#[#6]-[#6;X4]"
],
[
"rdf_PAINS_525_colchicine_A3",
"[#6]-1(-[#6](=[#6]-[#6]=[#6]-[#6]=[#6]-1)-[#7]-[#1])=[#7]-[#6]"
],
[
"rdf_PAINS_526_thiophene_C3",
"[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])=[#6]-[#6](=[#8])-c:1:c(-[#16;X2]):s:c(:c:1)-[$([#6]#[#7]),$([#6]=[#8])]"
],
[
"rdf_PAINS_527_anil_OC_alk_B3",
"c:1:3:c(:c:c:c:c:1)-[#7]-2-[#6](=[#8])-[#6](=[#6](-[F,Cl,Br,I])-[#6]-2=[#8])-[#7](-[#1])-[#6]:[#6]:[#6]:[#6](-[#8]-[#6](-[#1])-[#1]):[#6]:[#6]:3"
],
[
"rdf_PAINS_528_het_thio_66_A3",
"c:1-2:c(:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]=[#6]-2-[#16;X2]-[#6](-[#1])(-[#1])-[#6](=[#8])-c:3:c:c:c:c:c:3"
],
[
"rdf_PAINS_529_rhod_sat_B3",
"[#7]-2(-c:1:c:c:c:c:c:1-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#6](-[#1])(-[#1])-[!#1]:[!#1]:[!#1]:[!#1]:[!#1])-[#6](-[#1])(-[#1])-[#6]-2=[#8]"
],
[
"rdf_PAINS_530_ene_rhod_I3",
"[#7]-2(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](=[#6](-[#1])-c:1:c:c:c:c(:c:1)-[Br])-[#6]-2=[#8]"
],
[
"rdf_PAINS_531_keto_thiophene3",
"c:1(:c(:c:2:c(:s:1):c:c:c:c:2)-[#6](-[#1])-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]"
],
[
"rdf_PAINS_532_imine_imine_C3",
"[#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])=[#7]-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#6](-[#1])-[#1])-[#6]:[#6]"
],
[
"rdf_PAINS_533_het_65_pyridone_A3",
"[#6]:2(:[#6](-[#6](-[#1])-[#1]):[#6]-1:[#6](-[#7]=[#6](-[#7](-[#6]-1=[!#6&!#1;X1])-[#6](-[#1])-[$([#6](=[#8])-[#8]),$([#6]:[#6])])-[$([#1]),$([#16]-[#6](-[#1])-[#1])]):[!#6&!#1;X2]:2)-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]"
],
[
"rdf_PAINS_534_thiazole_amine_C3",
"c:1(:n:c(:c(-[#1]):s:1)-[!#1]:[!#1]:[!#1](-[$([#8]-[#6](-[#1])-[#1]),$([#6](-[#1])-[#1])]):[!#1]:[!#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(-[#1]):c(:c(-[#1]):o:2)-[#1]"
],
[
"rdf_PAINS_535_het_thio_pyr_A3",
"n:1:c(:c(:c(:c(:c:1-[#16]-[#6]-[#1])-[#6]#[#7])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])-[#1])-[#1])-[#6]:[#6]"
],
[
"rdf_PAINS_536_melamine_A3",
"c:1:4:c(:n:c(:n:c:1-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#7](-[#1])-c:3:c:c(:c(:c:c:3-[$([#1]),$([#6](-[#1])-[#1]),$([#16;X2]),$([#8]-[#6]-[#1]),$([#7;X3])])-[$([#1]),$([#6](-[#1])-[#1]),$([#16;X2]),$([#8]-[#6]-[#1]),$([#7;X3])])-[$([#1]),$([#6](-[#1])-[#1]),$([#16;X2]),$([#8]-[#6]-[#1]),$([#7;X3])]):c:c:c:c:4"
],
[
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"[#7](-[#1])(-[#6]:1:[#6]:[#6]:[!#1]:[#6]:[#6]:1)-c:2:c:c:c(:c:c:2)-[#7](-[#1])-[#6]-[#1]"
],
[
"rdf_PAINS_538_rhod_sat_C3",
"[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#7]-[#6]=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#8]"
],
[
"rdf_PAINS_539_thiophene_amino_D3",
"[#6]=[#6]-[#6](=[#8])-[#7]-c:1:c(:c(:c(:s:1)-[#6](=[#8])-[#8])-[#6]-[#1])-[#6]#[#7]"
],
[
"rdf_PAINS_540_anil_OC_alk_C3",
"[$([#1]),$([#6](-[#1])-[#1])]-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:n:c:c:n:2"
],
[
"rdf_PAINS_541_het_thio_65_A3",
"[#6](-[#1])(-[#1])-[#16;X2]-c3nc1c(n(nc1-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)nn3"
],
[
"rdf_PAINS_542_het_thio_656b3",
"[#6]-[#6](=[#8])-[#6](-[#1])(-[#1])-[#16;X2]-c:3:n:n:c:2:c:1:c(:c(:c(:c(:c:1:n(:c:2:n:3)-[#1])-[#1])-[#1])-[#1])-[#1]"
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[
"rdf_PAINS_543_thiazole_amine_D3",
"s:1:c(:[n+](-[#6](-[#1])-[#1]):c(:c:1-[#1])-[#6])-[#7](-[#1])-c:2:c:c:c:c:c:2[$([#6](-[#1])-[#1]),$([#6]:[#6])]"
],
[
"rdf_PAINS_544_thio_urea_H3",
"[#6]-2(=[#16])-[#7](-[#6](-[#1])(-[#1])-c:1:c:c:c:o:1)-[#6](=[#7]-[#7]-2-[#1])-[#6]:[#6]"
],
[
"rdf_PAINS_545_cyano_pyridone_F3",
"[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#6](=[#6]-[#6](=[#7]-2)-[#6]#[#7])-[#6]#[#7]"
],
[
"rdf_PAINS_546_rhod_sat_D3",
"[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6])-[#6]-2=[#8]"
],
[
"rdf_PAINS_547_ene_rhod_J3",
"[#6](-[#1])(-[#1])-[#7]-2-[#6](=[$([#16]),$([#7])])-[!#6&!#1]-[#6](=[#6]-1-[#6](=[#6](-[#1])-[#6]:[#6]-[#7]-1-[#6](-[#1])-[#1])-[#1])-[#6]-2=[#8]"
],
[
"rdf_PAINS_548_imine_phenol_A3",
"[#6]=[#7;!R]-c:1:c:c:c:c:c:1-[#8]-[#1]"
],
[
"rdf_PAINS_549_thio_carbonate_B3",
"[#8]=[#6]-2-[#16]-c:1:c(:c(:c:c:c:1)-[#8]-[#6](-[#1])-[#1])-[#8]-2"
],
[
"rdf_PAINS_550_het_thio_N_5A3",
"[#7]=[#6]-1-[#7]=[#6]-[#7]-[#16]-1"
],
[
"rdf_PAINS_551_het_thio_N_65A3",
"[#7]-2-[#16]-[#6]-1=[#6](-[#6]:[#6]-[#7]-[#6]-1)-[#6]-2=[#16]"
],
[
"rdf_PAINS_552_anil_di_alk_J3",
"[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])=[#7]-[#7]=[#6](-[#6])-[#6]:[#6])-[#1])-[#1]"
],
[
"rdf_PAINS_553_pyrrole_H3",
"n1-2cccc1-[#6]=[#7](-[#6])-[#6]-[#6]-2"
],
[
"rdf_PAINS_554_ene_cyano_D3",
"[#6](-[#6]#[#7])(-[#6]#[#7])=[#6](-[#16])-[#16]"
],
[
"rdf_PAINS_555_cyano_cyano_B3",
"[#6]-1(-[#6]#[#7])(-[#6]#[#7])-[#6](-[#1])(-[#6](=[#8])-[#6])-[#6]-1-[#1]"
],
[
"rdf_PAINS_556_ene_five_het_M3",
"[#6]-1=:[#6]-[#6](-[#6](-[$([#8]),$([#16])]-1)=[#6]-[#6]=[#8])=[#8]"
],
[
"rdf_PAINS_557_cyano_ene_amine_C3",
"[#6]:[#6]-[#6](=[#8])-[#7](-[#1])-[#6](=[#8])-[#6](-[#6]#[#7])=[#6](-[#1])-[#7](-[#1])-[#6]:[#6]"
],
[
"rdf_PAINS_558_thio_urea_I3",
"c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#7]=[#6]-c:2:c:n:c:c:2"
],
[
"rdf_PAINS_559_dhp_amino_CN_F3",
"[#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-c:1:c:c:c:s:1)-[#6](=[#6](-[#6](-[#1])-[#1])-[#8]-2)-[#6](=[#8])-[#8]-[#6]"
],
[
"rdf_PAINS_560_anthranil_acid_B3",
"c:1:c-3:c(:c:c(:c:1)-[#6](=[#8])-[#7](-[#1])-c:2:c(:c:c:c:c:2)-[#6](=[#8])-[#8]-[#1])-[#6](-[#7](-[#6]-3=[#8])-[#6](-[#1])-[#1])=[#8]"
],
[
"rdf_PAINS_561_diazox_B3",
"[Cl]-c:2:c:c:1:n:o:n:c:1:c:c:2"
],
[
"rdf_PAINS_562_thio_aldehyd_A3",
"[#6]-[#6](=[#16])-[#1]"
],
[
"rdf_PAINS_563_thio_amide_B2",
"[#6;X4]-[#7](-[#1])-[#6](-[#6]:[#6])=[#6](-[#1])-[#6](=[#16])-[#7](-[#1])-c:1:c:c:c:c:c:1"
],
[
"rdf_PAINS_564_imidazole_B2",
"[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#16]-[#6](-[#1])(-[#1])-c1cn(cn1)-[#1]"
],
[
"rdf_PAINS_565_thiazole_amine_E2",
"[#8]=[#6]-[#7](-[#1])-c:1:c(-[#6]:[#6]):n:c(-[#6](-[#1])(-[#1])-[#6]#[#7]):s:1"
],
[
"rdf_PAINS_566_thiazole_amine_F2",
"[#6](-[#1])-[#7](-[#1])-c:1:n:c(:c:s:1)-c2cnc3n2ccs3"
],
[
"rdf_PAINS_567_thio_ester_C2",
"[#7]-1-[#6](=[#8])-[#6](=[#6](-[#6])-[#16]-[#6]-1=[#16])-[#1]"
],
[
"rdf_PAINS_568_ene_one_B2",
"[#6](-[#16])(-[#7])=[#6](-[#1])-[#6]=[#6](-[#1])-[#6]=[#8]"
],
[
"rdf_PAINS_569_quinone_C2",
"[#8]=[#6]-3-c:1:c(:c:c:c:c:1)-[#6]-2=[#6](-[#8]-[#1])-[#6](=[#8])-[#7]-c:4:c-2:c-3:c:c:c:4"
],
[
"rdf_PAINS_570_keto_naphthol_A2",
"c:1:2:c:c:c:c(:c:1:c(:c:c:c:2)-[$([#8]-[#1]),$([#7](-[#1])-[#1])])-[#6](-[#6])=[#8]"
],
[
"rdf_PAINS_571_thio_amide_C2",
"[#6](-[#1])(-c:1:c:c:c:c:c:1)(-c:2:c:c:c:c:c:2)-[#6](=[#16])-[#7]-[#1]"
],
[
"rdf_PAINS_572_phthalimide_misc2",
"[#7]-2(-[#6](=[#8])-c:1:c(:c(:c(:c(:c:1-[#1])-[#6](=[#8])-[#8]-[#1])-[#1])-[#1])-[#6]-2=[#8])-c:3:c(:c:c(:c(:c:3)-[#1])-[#8])-[#1]"
],
[
"rdf_PAINS_573_sulfonamide_D2",
"c:1:c:c(:c:c:c:1-[#7](-[#1])-[#16](=[#8])=[#8])-[#7](-[#1])-[#16](=[#8])=[#8]"
],
[
"rdf_PAINS_574_anil_NH_alk_C2",
"[#6](-[#1])-[#7](-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]-[#1]"
],
[
"rdf_PAINS_575_het_65_E2",
"s1c(c(c-2c1-[#7](-[#1])-[#6](-[#6](=[#6]-2-[#1])-[#6](=[#8])-[#8]-[#1])=[#8])-[#7](-[#1])-[#1])-[#6](=[#8])-[#7]-[#1]"
],
[
"rdf_PAINS_576_hzide_naphth2",
"c:2(:c:1:c(:c(:c(:c(:c:1:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#7](-[#1])-[#6]=[#8])-[#1])-[#1])-[#1]"
],
[
"rdf_PAINS_577_anisol_B2",
"[#6](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6;X4])-[#1]"
],
[
"rdf_PAINS_578_thio_carbam_ene2",
"[#6]-1=[#6]-[#7]-[#6](-[#16]-[#6;X4]-1)=[#16]"
],
[
"rdf_PAINS_579_thio_amide_D2",
"[#6](-[#7](-[#6]-[#1])-[#6]-[#1]):[#6]-[#7](-[#1])-[#6](=[#16])-[#6]-[#1]"
],
[
"rdf_PAINS_580_het_65_Da2",
"n2nc(c1cccc1c2-[#6])-[#6]"
],
[
"rdf_PAINS_581_thiophene_D2",
"s:1:c(:c(-[#1]):c(:c:1-[#6](=[#8])-[#7](-[#1])-[#7]-[#1])-[#8]-[#6](-[#1])-[#1])-[#1]"
],
[
"rdf_PAINS_582_het_thio_6_ene2",
"[#6]-1:[#6]-[#7]=[#6]-[#6](=[#6]-[#7]-[#6])-[#16]-1"
],
[
"rdf_PAINS_583_cyano_keto_A2",
"[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]#[#7])-[#6](=[#8])-[#6]"
],
[
"rdf_PAINS_584_anthranil_acid_C2",
"c2(c(-[#7](-[#1])-[#1])n(-c:1:c:c:c:c:c:1-[#6](=[#8])-[#8]-[#1])nc2-[#6]=[#8])-[$([#6]#[#7]),$([#6]=[#16])]"
],
[
"rdf_PAINS_585_naphth_amino_C2",
"c:2:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#7](-[#7]=[#6]-3)-[#1]"
],
[
"rdf_PAINS_586_naphth_amino_D2",
"c:2:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#7]-[#7]=[#7]-3"
],
[
"rdf_PAINS_587_thiazole_amine_G2",
"c1csc(n1)-[#7]-[#7]-[#16](=[#8])=[#8]"
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[
"rdf_PAINS_588_het_66_B2",
"c:1:c:c:c:2:c(:c:1):n:c(:n:c:2)-[#7](-[#1])-[#6]-3=[#7]-[#6](-[#6]=[#6]-[#7]-3-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]"
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[
"rdf_PAINS_589_coumarin_A2",
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],
[
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],
[
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],
[
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],
[
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[
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[
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[
"rdf_PAINS_650_misc_aminoacid_A1",
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[
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[
"rdf_PAINS_652_phenol_sulfite_A1",
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[
"rdf_PAINS_653_het_66_D1",
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[
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[
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[
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[
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[
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],
[
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[
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[
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[
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[
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[
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[
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[
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],
[
"rdf_PAINS_817_dhp_amino_CN_H1",
"[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#16]-[#6;X4]-[#16]-1"
],
[
"rdf_PAINS_818_het_66_anisole1",
"[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-c:2:c:c:n:c:3:c(:c:c:c(:c:2:3)-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1]"
],
[
"rdf_PAINS_819_thiazole_amine_N1",
"[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#7](-[#1])-c:2:n:c(:c:s:2)-c:3:c:c:c(:c:c:3)-[#8]-[#6](-[#1])-[#1]"
],
[
"rdf_PAINS_820_het_pyridiniums_C1",
"[#6]~1~3~[#7](-[#6]:[#6])~[#6]~[#6]~[#6]~[#6]~1~[#6]~2~[#7]~[#6]~[#6]~[#6]~[#7+]~2~[#7]~3"
],
[
"rdf_PAINS_821_het_5_E1",
"[#7]-3(-c:2:c:1:c:c:c:c:c:1:c:c:c:2)-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6]-3=[#8]"
],
[
"rdf_SureChEMBL_822_22-dimethyl-45-dicarboxy-dithiole",
"C1(C)(C)SC(C(=O)O)=C(C(=O)O)S1"
],
[
"rdf_SureChEMBL_827_Acridine",
"c1c2cc4ccccc4nc2ccc1"
],
[
"rdf_SureChEMBL_828_Active_Phosphate",
"P(=S)([OH1,O$(O[#6])])([OH1,O$(O[#6])])[S,O]"
],
[
"rdf_SureChEMBL_830_Adjacent_Ring_Double_Bonds",
"[*;R]=[*;R]=[*;R]"
],
[
"rdf_SureChEMBL_831_Aldehyde",
"[#6][C!H0]=O"
],
[
"rdf_SureChEMBL_832_Aliphatic_Triflate",
"COS(=O)(=O)C(F)(F)F"
],
[
"rdf_SureChEMBL_834_AlkylEnamine",
"[C;H1$(C([#6;!$(C=O)])),H0$(C([#6;!$(C=O)])[#6;!$(C=O)])]=[CH1]!@N([#6;!$(C(=O))])[#6;!$(C(=O))]"
],
[
"rdf_SureChEMBL_835_Allene",
"*=C=*"
],
[
"rdf_SureChEMBL_836_Alpha_Halo_Carbonyl",
"[C;!$(C[N])](=O)!@[C;h1,h2;H1,H2][F,Cl,Br,I]"
],
[
"rdf_SureChEMBL_838_Amino_Naphtalimide",
"c1(N)ccc(C(=O)NC3(=O))c(c3ccc2)c21"
],
[
"rdf_SureChEMBL_839_Aminonitrile",
"NC#N"
],
[
"rdf_SureChEMBL_840_Anhydride",
"[#6]C(=O)OC(=O)[#6]"
],
[
"rdf_SureChEMBL_841_Any_Carbazide",
"O=*N=[N+]=[N-]"
],
[
"rdf_SureChEMBL_842_aromatic_azides",
"cN=N=N"
],
[
"rdf_SureChEMBL_843_Azanitrone",
"N=[N+]([O-])C"
],
[
"rdf_SureChEMBL_845_Azobenzene",
"c1ccccc1[N!r]=[N!r]c2ccccc2"
],
[
"rdf_SureChEMBL_847_b-Carbonyl_Quaternary_Nitrogen",
"C(=O)CC[N+,n+]"
],
[
"rdf_SureChEMBL_848_benzylic_quaternary_nitrogen",
"cC[N+,NX4]"
],
[
"rdf_SureChEMBL_849_beta-carbonyl_quaternary_nitrogen",
"C(=O)C[N+,n+,NX4,nX4]"
],
[
"rdf_SureChEMBL_850_Beta-Fluoro-ethyl-ON",
"[C;H2$(CF),H1$(C(F)F)]!@[CH2][N,O]"
],
[
"rdf_SureChEMBL_852_carbazides",
"C(=O)N=N=N"
],
[
"rdf_SureChEMBL_854_CCl3-CHO_releasing",
"C(Cl)(Cl)(Cl)C([O,S])[NX3]"
],
[
"rdf_SureChEMBL_856_Conjugated_Dithioether",
"SC(=[!r])S"
],
[
"rdf_SureChEMBL_857_Crown_Ether_12CRO4",
"O1CCOCCOCCOCC1"
],
[
"rdf_SureChEMBL_858_Crown_Ether_15CRO5",
"O1CCOCCOCCOCCOCC1"
],
[
"rdf_SureChEMBL_859_Crown_Ether_16CRO6",
"O1CCOCCOCCOCCOCCOCC1"
],
[
"rdf_SureChEMBL_863_Cyanohydrin",
"N#CC[OH1]"
],
[
"rdf_SureChEMBL_865_Diacetylene",
"C#CC#C"
],
[
"rdf_SureChEMBL_866_Diazoalkane",
"C=[N+]=[N-]"
],
[
"rdf_SureChEMBL_867_Diazonium_Salt",
"[N+]#N"
],
[
"rdf_SureChEMBL_868_Diene",
"C!@=[CH1]-C!@=[CH1]-[CX3](=O)"
],
[
"rdf_SureChEMBL_869_Dinitrobenzene_1",
"c1c([N+](=O)[O-])c([N+](=O)[O-])ccc1"
],
[
"rdf_SureChEMBL_870_Dinitrobenzene_2",
"c1c([N+](=O)[O-])ccc([N+](=O)[O-])c1"
],
[
"rdf_SureChEMBL_871_Dinitrobenzene_3",
"c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1"
],
[
"rdf_SureChEMBL_873_Dithiocarbamate",
"NC(=S)S"
],
[
"rdf_SureChEMBL_874_Dithiole-2-thione",
"S1SC=CC1=S"
],
[
"rdf_SureChEMBL_875_Dithiole-3-thione",
"S1C=CSC1=C"
],
[
"rdf_SureChEMBL_876_Dithiomethylene_acetal",
"S[C;!$(C=*)]S"
],
[
"rdf_SureChEMBL_877_Enyne",
"C=!@CC#C"
],
[
"rdf_SureChEMBL_880_Flavin",
"c1cccc(NC(=NC(=[N,S,O])NC(=O)3)C3=N2)c12"
],
[
"rdf_SureChEMBL_881_Fluorescein",
"c1cc(O)cc(OC(=CC(=O)C=C3)C3=C2)c12"
],
[
"rdf_SureChEMBL_882_Fluorinated_Carbon_1",
"C(C(CF)F)F"
],
[
"rdf_SureChEMBL_883_Fluorinated_Carbon_2",
"C(C(F)F)(F)F"
],
[
"rdf_SureChEMBL_885_geminal_amines",
"[NH1;!r][CX4][NH1;!r]"
],
[
"rdf_SureChEMBL_886_geminal_dinitriles",
"N#CCC#N"
],
[
"rdf_SureChEMBL_887_halo-pyridine_-diazoles_and_-triazoles",
"[Cl,Br,I]c1[c,n][c,n][c,n][c,n]n1"
],
[
"rdf_SureChEMBL_888_hydrazothiourea",
"N=NC(S)N"
],
[
"rdf_SureChEMBL_889_Imidazolium",
"c1[n+]([#6])ccn1([#6])"
],
[
"rdf_SureChEMBL_890_Imine2",
"[#6,#8,#16]-[CH1]=[NH1]"
],
[
"rdf_SureChEMBL_891_imines_not_ring",
"[#6][C;R0](=[N;R0,O0])[#6]"
],
[
"rdf_SureChEMBL_897_Michael_Phenyl_Ketone",
"c1ccccc1C(=O)C=!@CC(=O)!@*"
],
[
"rdf_SureChEMBL_899_Nitrobenz-azadiazole_1",
"c1ccc(n[o,s]n2)c2c1[N+](=O)[O-]"
],
[
"rdf_SureChEMBL_900_Nitrobenz-azadiazole_2",
"c1c([N+](=O)[O-])cc(n[o,s]n2)c2c1"
],
[
"rdf_SureChEMBL_903_noname",
"N1=C[S,NH1]C(=[C,N,P][C,N,O,P])C1(=O)"
],
[
"rdf_SureChEMBL_904_N-Oxide_aliphatic",
"[N+!$(N=O)][O-X1]"
],
[
"rdf_SureChEMBL_905_N-S_not_sulfonamides",
"[#6][S!$(S(~[OD1])~[OD1])][N;H0]"
],
[
"rdf_SureChEMBL_906_Orthoester",
"C(O)(O)[OH]"
],
[
"rdf_SureChEMBL_907_o-tertbutylphenol",
"c1c([OH1])c(C(C)(C)C)ccc1"
],
[
"rdf_SureChEMBL_908_Oxobenzothiepine",
"C1(=O)C=CCSC=C1"
],
[
"rdf_SureChEMBL_910_p-Aminoaryl_diazo",
"Nc1aaa(N!@=N)aa1"
],
[
"rdf_SureChEMBL_911_PCP",
"PCP"
],
[
"rdf_SureChEMBL_912_paranitrophenyl_esters",
"C(=O)Oc1ccc([N+](=O)[O-])cc1"
],
[
"rdf_SureChEMBL_913_pentahalophenyl",
"c1c([F,Cl])c([F,Cl])c([F,Cl])c([F,Cl])c1([F,Cl])"
],
[
"rdf_SureChEMBL_916_Phenanthrene",
"c12cccc3c1c4c(cc3)cccc4cc2"
],
[
"rdf_SureChEMBL_917_Phenylester",
"C(=O)!@Oc1ccccc1"
],
[
"rdf_SureChEMBL_918_phosphonate_esters",
"[#6]P(=O)(~O)O[#6]"
],
[
"rdf_SureChEMBL_921_Phosphorus_Halide",
"[S,P][F,Cl,Br,I]"
],
[
"rdf_SureChEMBL_922_Polyene",
"C=!@CC=!@C"
],
[
"rdf_SureChEMBL_924_polyene_chain_between_aromatics",
"cC=CC=CC=Cc"
],
[
"rdf_SureChEMBL_925_polyines",
"CC#CC#CC"
],
[
"rdf_SureChEMBL_926_Polynuclear_Aromatic_1",
"c1cccc(cc(cccc2)c2c3)c13"
],
[
"rdf_SureChEMBL_927_Polynuclear_Aromatic_2",
"c1cccc(c(cccc2)c2cc3)c13"
],
[
"rdf_SureChEMBL_928_Polysulfide",
"*[SX2][SX2][SX2]*"
],
[
"rdf_SureChEMBL_929_Sulphur_Halide",
"[#16][F,Cl,Br,I]"
],
[
"rdf_SureChEMBL_930_pyrene_fragments",
"c1c2cccc3c2c4c(cc3)cccc4c1"
],
[
"rdf_SureChEMBL_931_Pyrylium",
"c1ccc[o+]c1"
],
[
"rdf_SureChEMBL_932_reactive_carbonyls",
"[C;!r](=[O,S])[S;!r]"
],
[
"rdf_SureChEMBL_933_reactive_carbonyls",
"[C;!r](=[O,S])[CD2;!r][F,Br,Cl]"
],
[
"rdf_SureChEMBL_934_Ring_Triple_Bond",
"[C,c;R]#[C,c;R]"
],
[
"rdf_SureChEMBL_935_S=N_not_ring",
"[S;R0]=[N;R0]"
],
[
"rdf_SureChEMBL_936_Sulfonate_Ester",
"O=[SX4](=O)OC"
],
[
"rdf_SureChEMBL_940_Sulphur_Nitrogen_single_bond",
"[SX2H0]!@[N]"
],
[
"rdf_SureChEMBL_941_Tetraazinane",
"C1NNC=NN1"
],
[
"rdf_SureChEMBL_944_thioles_not_aromatic",
"[!a][SX2;H1]"
],
[
"rdf_SureChEMBL_945_Thiophosphothionate",
"P(=S)(-[S;H1,H0$(S(P)C)])(-[O;H1,H0$(O(P)C)])(-N(C)C)"
],
[
"rdf_SureChEMBL_946_thiourea",
"[N;!r][C;!r](=S)[N;!r]"
],
[
"rdf_SureChEMBL_947_Three_Membered_Heterocycle",
"*1[O,S]*1"
],
[
"rdf_SureChEMBL_948_Tri_Pentavalent_S",
"[#16v3,#16v5]"
],
[
"rdf_SureChEMBL_950_Triazole",
"c1cnnn1!@C!@[NH1][#6]"
],
[
"rdf_SureChEMBL_952_Triphenyl_Boranyl",
"B(c1ccccc1)(c2ccccc2)c3ccccc3"
],
[
"rdf_SureChEMBL_953_triphenylphosphines",
"P(c1aaaaa1)(c1aaaaa1)(c1aaaaa1)"
],
[
"rdf_SureChEMBL_954_Triphenyl_Silyl",
"[Si](c1ccccc1)(c2ccccc2)(c3ccccc3)"
],
[
"rdf_SureChEMBL_955_Vinyl_Halide",
"[Cl,Br,I]C=[!O!R]"
],
[
"rdf_SureChEMBL_956_Vinyl_Sulphone",
"[#6][CH1]!@=[CH1][S;H1,H0$(S(C)C)](=O)(=O)"
],
[
"rdf_SureChEMBL_957_sulphates",
"[#6]S(=O)(=O)O"
],
[
"rdf_SureChEMBL_958_tropone",
"C1C(=O)C=CC=CC=1"
],
[
"rdf_SureChEMBL_959_Oxime",
"[#6]C(=!@N[$(OC),$([OH])])[#6]"
],
[
"rdf_SureChEMBL_960_hydrazone",
"[#6]C(=!@NNa)[#6]"
],
[
"rdf_SureChEMBL_961_Nitrosone_not_nitro",
"[$(N(~!@[#6])!@O);!$([N+]([O-])=O)]"
],
[
"rdf_SureChEMBL_962_Thiocarbonyl_group",
"C=S"
],
[
"rdf_SureChEMBL_963_enamine_like",
"C=[NH]"
],
[
"rdf_SureChEMBL_964_analine",
"c1ccccc1[NH2,NH3+]"
],
[
"rdf_SureChEMBL_965_acid_anhydrides_2",
"[#6]C(=O)!@OC(=!@[N,O])[#6]"
],
[
"rdf_SureChEMBL_966_trifluroacetate_amide",
"FC(F)(F)C(=O)N"
],
[
"rdf_SureChEMBL_967_triple_bond",
"[#6]C#[CH]"
],
[
"rdf_SureChEMBL_968_Allene",
"C=C=C"
],
[
"rdf_SureChEMBL_969_thiatetrazolidine",
"[$(Sc1nnn[nH,n-]1),$(Sc1nn[nH,n-]n1)]"
],
[
"rdf_SureChEMBL_970_glycol",
"[#6][O;R0][$(C([#6])[#6]),$([CH][#6]),$([CH2])][O;R0][#6]"
],
[
"rdf_SureChEMBL_971_oxy-amide",
"[#6]C(=O)!@C!@C(=O)N"
],
[
"rdf_SureChEMBL_972_formate_formide",
"O=[CH][O,N][#6]"
],
[
"rdf_SureChEMBL_973_pyranone",
"O=C1C=COC=C1"
],
[
"rdf_SureChEMBL_974_Coumarin",
"c1cc2C=CC(=O)Oc2cc1"
],
[
"rdf_SureChEMBL_975_aminothiazole",
"s1ccnc1[N!H0]"
],
[
"rdf_SureChEMBL_976_Thiazolidinone",
"O=C1CSCN1"
],
[
"rdf_SureChEMBL_977_Thiomorpholinedione",
"N1C(=O)CSCC1=O"
],
[
"rdf_SureChEMBL_978_oxepine",
"O1C=CC=CC=C1"
],
[
"rdf_SureChEMBL_979_phenylethene",
"c1ccccc1!@[CH]=!@[C!H0]"
],
[
"rdf_SureChEMBL_980_Ethene",
"C=[CH2]"
],
[
"rdf_SureChEMBL_981_cyclobutene",
"C1CC=C1"
],
[
"rdf_SureChEMBL_982_poly_sub_atomatic",
"*!@c1c(!@*)c(!@*)c(!@*)c(!@*)c1"
],
[
"rdf_SureChEMBL_983_Isotopes",
"[2#1,3#1,11C,11c,14C,14c,125I,32P,33P,35S]"
],
[
"rdf_SureChEMBL_984_Undesirable_Elements_Salts",
"[Ac,Ag,Am,Ar,As,At,Au,Ba,Be,Bi,Bk,Cd,Ce,Cf,Cm,Cr,Cs,Dy,Er,Eu,Fr,Ga,Gd,Ge,He,Hf,Ho,In,Ir,Kr,La,Lu,Mo,Nb,Nd,Ne,Ni,Np,Os,Pa,Pb,Pd,Pm,Po,Pr,Pt,Pu,Ra,Rb,Re,Rh,Rn,Ru,Sb,Sc,Se,Sm,Sr,Ta,Tb,Tc,Te,Th,Ti,Tl,Tm,U,V,W,Xe,Y,Yb,Zr]"
],
[
"rdf_SureChEMBL_985_Metal_Carbon_bond",
"[#6;$([#6]~[#3,#11,#12,#13,#19,#20,#26,#27,#28,#29,#30])]"
],
[
"rdf_SureChEMBL_986_Aromatic_N-Oxide_more_than_one",
"[n+][O-X1].[n+][O-X1]"
],
[
"rdf_SureChEMBL_987_Nitro_more_than_one",
"[N+](=O)[O-].[N+](=O)[O-]"
],
[
"rdf_MLSMR_990_p-nitrophenyl_ester",
"C(=O)Oc1ccc([N+]([O-])=O)cc1"
],
[
"rdf_MLSMR_1001_P/S_halide",
"[P,S][F,Cl,Br,I]"
],
[
"rdf_MLSMR_1003_unacceptable_atoms",
"[!#6;!#7;!#8;!#16;!#1;!#3;!#9;!#11;!#12;!#15;!#17;!#19;!#20;!#30;!#35]"
],
[
"rdf_MLSMR_1011_Heteroaryl_sulfonate",
"a-S(=O)(=O)-O[$([a&!#6]),$(c[a&!#6]),$(cc[a&!#6]),$(ccc[a&!#6]),$(cccc[a&!#6]),$(ccccc[a&!#6])]"
],
[
"rdf_MLSMR_1015_Sulfonic_acid",
"[OH]-S(=O)(=O)-*"
],
[
"rdf_MLSMR_1017_benzhydrol",
"[OH1]-C(-c1ccccc1)c2ccccc2"
],
[
"rdf_MLSMR_1022_Azide",
"N=N=N"
],
[
"rdf_MLSMR_1025_Azo",
"N=N"
],
[
"rdf_MLSMR_1026_aldehyde",
"[#6]-[CH1]=O"
],
[
"rdf_MLSMR_1027_hemiacetal",
"[#6]-O[CH1](-[#6])[OH1]"
],
[
"rdf_MLSMR_1028_acetal",
"[#6]-O[CH1](-[#6])O-[#6]"
],
[
"rdf_MLSMR_1029_Ketone",
"[#6]-C(=O)-[#6]"
],
[
"rdf_MLSMR_1030_Ester",
"[#6]-C(=O)O-[#6]"
],
[
"rdf_MLSMR_1031_imine_1",
"[#6,#8,#16]-C(=[NH1])[#6,#8,#16]"
],
[
"rdf_MLSMR_1033_thioketone",
"CC(=S)C"
],
[
"rdf_MLSMR_1035_thionoester",
"COC(=S)C"
],
[
"rdf_MLSMR_1036_thioamide",
"CC(=S)N"
],
[
"rdf_MLSMR_1037_thiourea",
"NC(=S)N"
],
[
"rdf_MLSMR_1039_long_chain_hydrocarbon",
"[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0]"
],
[
"rdf_MLSMR_1040_Long_aliphatic_chain",
"[N,C,S,O]-&!@[N,C,S,O]-&!@[N,C,S,O]-&!@[N,C,S,O]-&!@[N,C,S,O]-&!@[N,C,S,O]-&!@[N,C,S,O]"
],
[
"rdf_MLSMR_1041_Unbranched_chain",
"[$([A&D2]),$([A&D1])]!@[A&D2]!@[A&D2]!@[A&D2]!@[A&D2]!@[$([A&D2]),$([A&D1])]"
],
[
"rdf_MLSMR_1043_Dye_25",
"acC=&!@Cca"
],
[
"rdf_MLSMR_1047_Dye_16_1",
"c([N+](=O)[O-])"
],
[
"rdf_MLSMR_1048_nitro_aromatic_2+",
"a-[N+](=O)[O-].a-[N+](=O)[O-]"
],
[
"rdf_MLSMR_1049_Dye_29",
"O=[N+](-[O-])-caac-[$(N(C)C),$([NH]C),$([NH2])]"
],
[
"rdf_MLSMR_1050_Dye_1_1",
"c1cccc(C(=O)[C,c]([#7])=,:[C,c]([#7])C2(=O))c12"
],
[
"rdf_MLSMR_1051_Dye_7",
"N=C1[#6]:,=[#6]C(=[C,N])[#6]:,=[#6]1"
],
[
"rdf_MLSMR_1052_Dye_11",
"*=,:[#6]C([#6]=,:*)[#6]=,:*"
],
[
"rdf_MLSMR_1053_Dye_9",
"ac-*=&!@*-&!@C(=O)-&!@ca"
],
[
"rdf_MLSMR_1054_Dye_32",
"c1cccc2C(=O)C(C:,=*)C(=O)c12"
],
[
"rdf_MLSMR_1055_Dye_6",
"c12cccc(C(=O)C(ca)C(=O)3)c2c3ccc1"
],
[
"rdf_MLSMR_1056_Dye_22",
"NS(=O)(=O)c1cccc([#7])c1"
],
[
"rdf_MLSMR_1057_Dye_2",
"OCccCO"
],
[
"rdf_MLSMR_1058_Dye_26",
"c1ccccc1-n2nnnc2[CH2]*"
],
[
"rdf_MLSMR_1059_alkyl_halide",
"[Br,Cl,I][CX4,CH,CH2,CH3]"
],
[
"rdf_MLSMR_1060_Perhalo_ketone",
"O=CC(-[F,Cl,Br,I])([F,Cl,Br,I])-[F,Cl,Br,I]"
],
[
"rdf_MLSMR_1061_Beta_halo_carbonyl",
"O=CCC[F,Cl,Br,I]"
],
[
"rdf_MLSMR_1062_4-halopyridine",
"[F,Cl,Br][c]1:[c,n]:[c,n]:[n]:[c,n]:[c,n]1"
],
[
"rdf_MLSMR_1063_2-halopyridine",
"[F,Cl,Br][c]1:[c,n]:[c,n]:[c,n]:[c,n]:[n]1"
],
[
"rdf_MLSMR_1064_Hetero_hetero",
"*[N,S,O]-&!@[N,S,O][#6]"
],
[
"rdf_MLSMR_1067_hydrazine",
"[#6]-[NH]-[NH]-[#6]"
],
[
"rdf_MLSMR_1069_vinyl_michael_acceptor1",
"[#6]-[CH1]=C-C(=O)[#6,#7,#8]"
],
[
"rdf_MLSMR_1070_vinyl_michael_acceptor2",
"[CH2]=C-C(=O)[#6,#7,#8]"
],
[
"rdf_MLSMR_1071_michael_acceptor_5",
"N#CC(=C)C#N"
],
[
"rdf_MLSMR_1072_Michael_acceptor_6",
"[#6,#7]-&!@[#6](=&!@[CH])-&!@C(=O)-&!@[C,N,O,S]"
],
[
"rdf_MLSMR_1073_alkynyl_michael_acceptor1",
"[#6]-C#CC(=O)[#6,#7,#8]"
],
[
"rdf_MLSMR_1074_alkynyl_michael_acceptor2",
"[CH1]#CC(=O)-[#6,#7,#8]"
],
[
"rdf_MLSMR_1075_nitroalkane",
"C[N+](=O)[O-]"
],
[
"rdf_MLSMR_1077_nitrate",
"[#6]-O-[N+](=O)[O-]"
],
[
"rdf_MLSMR_1078_Oxalyl",
"O=C-&!@C=O"
],
[
"rdf_MLSMR_1079_Dipeptide",
"*-C(=O)-&!@[NH]-C-&!@C(=O)-&!@[NH]-*"
],
[
"rdf_MLSMR_1080_quaternary_nitroxy",
"C[N+](-[O-])(C)C"
],
[
"rdf_MLSMR_1081_Triphenylphosphine",
"a-P(-a)-a"
],
[
"rdf_MLSMR_1082_Phosphoric_acid",
"[OH]-P(=O)(-O)-*"
],
[
"rdf_MLSMR_1083_Phosphoric_ester",
"COP(=O)(-*)O"
],
[
"rdf_MLSMR_1085_tri_phosphoric_esters",
"[#6]OP(=O)(*)O[#6].[#6]OP(=O)(*)O[#6].[#6]OP(=O)(*)O[#6]"
],
[
"rdf_MLSMR_1087_Phenalene",
"c1(c)c2c(c)cccc2ccc1"
],
[
"rdf_MLSMR_1088_polyazoanthracene",
"c12:[c,n]:[c,n]:[c,n]:[c,n]:c1[c,n]c3:[c,n]:[c,n]:[c,n]:[c,n]:c3[c,n]2"
],
[
"rdf_MLSMR_1089_polyazophenanthrene",
"c12:[c,n]:[c,n]:[c,n]:[c,n]:c1:[c,n]:[c,n]:c3:[c,n]:[c,n]:[c,n]:[c,n]:c23"
],
[
"rdf_MLSMR_1090_Dye_31",
"a1aaac2ac3acac4aaac(c34)c12"
],
[
"rdf_MLSMR_1091_Dye_4",
"c12ccccc1C(=O)c3ccccc3C2=O"
],
[
"rdf_MLSMR_1092_Dye_8",
"c12cccc(C(=O)N(-&!@C)C(=O)3)c2c3ccc1"
],
[
"rdf_MLSMR_1097_aromatic_Sulfonic_ester",
"[#6,#7]-S(=O)(=O)Oc"
],
[
"rdf_MLSMR_1098_quinone",
"[$([o,n]=c1ccc(=[o,n])cc1),$([O,N]=C1C=CC(=[O,N])C=C1),$([O,N]=C1[#6]:,=[#6]C(=[O,N])[#6]:,=[#6]1)]"
],
[
"rdf_Inpharmatica_1104_Filter1_2_halo_ether",
"[Cl,Br,I][CX4][CX4][$([O,S,N]*),Cl,Br,I]"
],
[
"rdf_Inpharmatica_1105_Filter2_acyl_phosphyl_sulfonyl_halide",
"[C,S,P](=O)[F,Cl,Br,I]"
],
[
"rdf_Inpharmatica_1106_Filter3_allyl_halide",
"[F,Cl,Br,I][CX4]C=C"
],
[
"rdf_Inpharmatica_1107_Filter4_alpha_halo_carbonyl",
"[Br,Cl,I][C!H0]C=[O,S]"
],
[
"rdf_Inpharmatica_1108_Filter5_azo",
"[$([NX2R0]-[!#7]),$([NX2R0H1])]=[$([NX2R0]-[!#7]),$([NX2R0H1])]"
],
[
"rdf_Inpharmatica_1109_Filter6_benzyl_halide",
"[Br,Cl,I][CX4]c"
],
[
"rdf_Inpharmatica_1110_Filter7_diazo",
"[!#7]~[NX2]~[NX1]"
],
[
"rdf_Inpharmatica_1111_Filter8_thio_isocyanat_diimin",
"N=C=[N,O,P,S]"
],
[
"rdf_Inpharmatica_1112_Filter9_metal",
"[$([!#1!#6!#7!#8!#9!#15!#16!#17!#35!#53]~[*]),$([!#1!#6!#7!#8!#9!#15!#16!#17!#35!#53;h])]"
],
[
"rdf_Inpharmatica_1113_Filter10_Terminal_vinyl",
"[CH2]=[CH][N,O,P,S;R0]"
],
[
"rdf_Inpharmatica_1114_Filter11_nitrosamin",
"[NR0]~[NX2]~[OX1]"
],
[
"rdf_Inpharmatica_1115_Filter12_nitroso",
"[$([NX2]~*),$([NX2H])]~[OX1]"
],
[
"rdf_Inpharmatica_1116_Filter13_PS_double_bond",
"S=[$([PX2]~*),$([PX2H])]"
],
[
"rdf_Inpharmatica_1117_Filter14_thio_oxopyrylium_salt",
"c1ccc[s,o;X2]c1"
],
[
"rdf_Inpharmatica_1118_Filter15_thiosulfate",
"[SX4](~S)(~O)(~O)~*"
],
[
"rdf_Inpharmatica_1119_Filter16_trialkyl_phosphin",
"[PX3]([#6])([#6])[#6]"
],
[
"rdf_Inpharmatica_1120_Filter17_trialkyl_phosphin2",
"[PX4](~[!O!S])([#6])([#6])[#6]"
],
[
"rdf_Inpharmatica_1121_Filter18_oxime_ester",
"[$([CX3H1]-[!#7]),$([CX3H2])]=NO[C,S,P](=O)*"
],
[
"rdf_Inpharmatica_1122_Filter19_hydroxyimide_ester",
"O=C[NX3](C=O)OC(=O)*"
],
[
"rdf_Inpharmatica_1123_Filter20_hydrazine",
"[Nv3X3][Nv3X3!H0]"
],
[
"rdf_Inpharmatica_1124_Filter21_cyanhydrin",
"[NX1]#C[CX4][OH]"
],
[
"rdf_Inpharmatica_1125_Filter22_sulfonium_salt",
"*[SX3](*)*"
],
[
"rdf_Inpharmatica_1126_Filter23_ortho_quinone",
"C1(C=CC=CC1=O)=O"
],
[
"rdf_Inpharmatica_1127_Filter24_react_imide",
"*C([F,Cl,Br,I,$(OS(=O)(=O)*)])=[NX2]*"
],
[
"rdf_Inpharmatica_1128_Filter25_sulfonyl_halide",
"*S(=O)(=O)[F,Cl,Br,I]"
],
[
"rdf_Inpharmatica_1129_Filter26_alkyl_halide",
"AA[CH2][F,Cl,Br,I,$(OS(=O)(=O)*)]"
],
[
"rdf_Inpharmatica_1130_Filter27_anhydride",
"*[C,S](=O)O[C,S](=O)*"
],
[
"rdf_Inpharmatica_1131_Filter28_halo_pyrimidine",
"c1nc(ncc1)[Br,I]"
],
[
"rdf_Inpharmatica_1132_Filter29_thioester",
"CC(=[OX1,SX1,NH])[$([SX2]-*),$([SX2H])]"
],
[
"rdf_Inpharmatica_1133_Filter30_beta_halo_carbonyl",
"[$(C(-C)(-C)(=O)),$([CH](=O)-C)](=O)CC[Br,I]"
],
[
"rdf_Inpharmatica_1134_Filter31_so_bond",
"[SX2R0][OX2]"
],
[
"rdf_Inpharmatica_1135_Filter32_oo_bond",
"[OX2R0][OX2]"
],
[
"rdf_Inpharmatica_1136_Filter33_c10_alkyl",
"[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]"
],
[
"rdf_Inpharmatica_1137_Filter34_isotope",
"[2#1,3#1,13C,14C,15N,125I,23F,22Na,32P,33P,35S,45Ca,57Co,103Ru,141Ce]"
],
[
"rdf_Inpharmatica_1138_Filter35_pp_bond",
"P-P"
],
[
"rdf_Inpharmatica_1139_Filter36_ss_double_bond",
"S=S"
],
[
"rdf_Inpharmatica_1140_Filter37_silicate",
"[Si]~O"
],
[
"rdf_Inpharmatica_1141_Filter38_aldehyde",
"O=[CH]*"
],
[
"rdf_Inpharmatica_1142_Filter39_imine",
"C[CR0]=[NR0][*!O]"
],
[
"rdf_Inpharmatica_1143_Filter40_epoxide_aziridine",
"C1C[N,S,O]1"
],
[
"rdf_Inpharmatica_1144_Filter41_12_dicarbonyl",
"*C(=O)C(=O)*"
],
[
"rdf_Inpharmatica_1145_Filter42_12_dicarbonyl_tautomer",
"[*!$(C[OH])]=C([OH])C(=O)*"
],
[
"rdf_Inpharmatica_1146_Filter43_michael_acceptor_sp1",
"C#CC=O"
],
[
"rdf_Inpharmatica_1147_Filter44_michael_acceptor2",
"[$([C!$(C1(=O)C=CC(=O)C=C1)]C),$([Ch]),$(C[OH0])](=O)C=[C!$(C[Nv3X3,OH])]"
],
[
"rdf_Inpharmatica_1148_Filter45_allyl_halide2",
"[Br,Cl,I][CX4]C=[C,N,P]"
],
[
"rdf_Inpharmatica_1149_Filter46_nhalide",
"N[F,Cl,Br,I]"
],
[
"rdf_Inpharmatica_1150_Filter47_so2f",
"O=S(=O)(*)F"
],
[
"rdf_Inpharmatica_1151_Filter48_foso",
"O=S(*)OF"
],
[
"rdf_Inpharmatica_1152_Filter49_halogen",
"[FX2,ClX2,BrX2,IX2,IX3,IX4,IX5]"
],
[
"rdf_Inpharmatica_1153_Filter50_grignard",
"C[Mg][F,Cl,Br,I]"
],
[
"rdf_Inpharmatica_1154_Filter51_pn3",
"N[PX3](N)N"
],
[
"rdf_Inpharmatica_1156_Filter53_para_quinones",
"O=C1C=CC(=O)C=C1"
],
[
"rdf_Inpharmatica_1157_Filter56_SS_bond",
"S-S"
],
[
"rdf_Inpharmatica_1158_Filter57_polyphenol1",
"Oc1cc(O)cc(O)c1"
],
[
"rdf_Inpharmatica_1159_Filter58_polyphenol2",
"Oc1c(O)cc(O)cc1"
],
[
"rdf_Inpharmatica_1161_Filter60_Acyclic_N-S",
"N!@[SX2]"
],
[
"rdf_Inpharmatica_1162_Filter61_phosphor_halide_and_P_S_bond",
"[#15]~[F,Cl,Br,I,#16]"
],
[
"rdf_Inpharmatica_1163_Filter62_oxo_thio_halide",
"[O,S]~[Cl,Br,I]"
],
[
"rdf_Inpharmatica_1164_Filter63_polyaromatic",
"a1aaaa2ccc3ccccc3c12"
],
[
"rdf_Inpharmatica_1165_Filter64_halo_ketone_sulfone",
"[#6][C,S](=[O,S])C[F,Cl,Br,I]"
],
[
"rdf_Inpharmatica_1166_Filter65_alkyl_sulfonate",
"[#6][P,S](~[OX1])(~[OX1])O[C!H0]"
],
[
"rdf_Inpharmatica_1167_Filter66_c4_perfluoralkyl",
"C(F)(F)C(F)(F)C(F)(F)C(F)(F)"
],
[
"rdf_Inpharmatica_1168_Filter67_S_or_O_C_triplebond_N",
"[O,S]C#N"
],
[
"rdf_Inpharmatica_1169_Filter68_anthracene_acridine",
"a1aaac2cc3ccccc3cc12"
],
[
"rdf_Inpharmatica_1170_Filter69_thio_carbonate",
"[O,S]C(=[O,S])[O,S]"
],
[
"rdf_Inpharmatica_1171_Filter70_AlkylCN2",
"*(C#N)C#N"
],
[
"rdf_Inpharmatica_1172_Filter71_thio_anhydride",
"*C(=[O,S])[O,S]C(=[O,S])*"
],
[
"rdf_Inpharmatica_1173_Filter72_hydrated_di_ketone",
"C(=O)C([OH])[OH]"
],
[
"rdf_Inpharmatica_1175_Filter74_thiol",
"*[SX2H]"
],
[
"rdf_Inpharmatica_1176_Filter75_alkyl_Br_I",
"[C!H0][Br,I]"
],
[
"rdf_Inpharmatica_1177_Filter76_S_ester",
"CC(=S)O"
],
[
"rdf_Inpharmatica_1178_Filter77_alkyl_NO2",
"[*!#7]~[#6]-,=CN(~O)(~O)"
],
[
"rdf_Inpharmatica_1179_Filter78_bicyclic_Imide",
"*~@C1C(=O)NC(=O)C(~@*)1"
],
[
"rdf_Inpharmatica_1180_Filter79_maleimide",
"[CH]1C(=O)NC(=O)[CH]=1"
],
[
"rdf_Inpharmatica_1181_Filter80_Thioepoxide_aziridone",
"[N,S]1[C,N,S][C,N,S]1"
],
[
"rdf_Inpharmatica_1182_Filter81_Thiocarbamate",
"S!@C(=!@[O,S])!@[#7]"
],
[
"rdf_Inpharmatica_1183_Filter82_pyridinium",
"[c,n]1[c,n][c,n][c,n][c,n]n(C)1"
],
[
"rdf_Inpharmatica_1184_Filter83_per_halo_chain",
"[F,Cl,Br,I]C-,=;!@C([F,Cl,Br,I])-,=;!@C([F,Cl,Br,I])"
],
[
"rdf_Inpharmatica_1185_Filter84_nitrogen_mustard",
"[N,P,Se,S][C!H0]C[Br,Cl,I]"
],
[
"rdf_Inpharmatica_1186_Filter85_keto_acrylonitrile",
"*C(=O)C(=!@[C!H0])C#N"
],
[
"rdf_Inpharmatica_1187_Filter86_cyanamide",
"N#C[#7!$(N(C#N)=C(N)NC)]"
],
[
"rdf_Inpharmatica_1188_Filter87_crowns",
"[N,O,S]-@[#6!$(*(~@*)(~@*)~@*)]@[#6!$(*(~@*)(~@*)~@*)]-@[N,O,S]-@[#6!$(*(~@*)(~@*)~@*)]@[#6!$(*(~@*)(~@*)~@*)]-@[O,N]-@[#6!$(*(~@*)(~@*)~@*)]@[#6!$(*(~@*)(~@*)~@*)]-@[N,O,S]-@C"
],
[
"rdf_Inpharmatica_1189_Filter88_ene_sulfone",
"[C!H0]=CS(=O)(=O)*"
],
[
"rdf_Inpharmatica_1190_Filter89_hydroxylamine",
"[*!$(C=O)]!@N!@[$([OX2])]"
],
[
"rdf_Inpharmatica_1191_Filter90_N_double_bond_S",
"N=!@S"
],
[
"rdf_Inpharmatica_1192_Filter92_trityl",
"*(c1ccccc1)(c1ccccc1)(c1ccccc1)"
],
[
"rdf_Inpharmatica_1193_Filter93_acetyl_urea",
"C(=O)!@N!@C(=O)[#7]"
],
[
"rdf_Inpharmatica_1194_Filter94_2_halo_pyridine",
"c1nc(ccc1)[Br,I,Cl,F]"
],
[
"rdf_LINT_1195_aromatic_NO2",
"O~N(=O)-c(:*):*"
],
[
"rdf_LINT_1196_deuterium",
"[2H]"
],
[
"rdf_LINT_1197_C13",
"[13#6]"
],
[
"rdf_LINT_1198_2-chloropyridine",
"n1c(cccc1)Cl"
],
[
"rdf_LINT_1199_aniline",
"[NH2D1]-c(:*):*"
],
[
"rdf_LINT_1200_SiBSe_atoms",
"[Si,B,Se]"
],
[
"rdf_LINT_1201_hetero_imides",
"[!#6]-[CH2]-N1C(=O)CCC(=O)1"
],
[
"rdf_LINT_1202_poly_ethers",
"O[CH2][CH2]O-!@[CH2][CH2]O"
],
[
"rdf_LINT_1203_acyclic_imines",
"[$([CX3R0]([#6])[#6]),$([CX3HR0][#6])]=[$([NX2R0][#6]),$([NX2HR0])]"
],
[
"rdf_LINT_1204_alkyl_esters_of_S_or_P",
"[S,P](=O)OC"
],
[
"rdf_LINT_1205_ugly_P_compounds",
"P(=[O,S])[C,N]([C,N])[C,N]"
],
[
"rdf_LINT_1206_acyclic_N-=N_and_not_N_bound_to_carbonyl_or_sulfone",
"[N;!$(N-[C,S]=*)]-,=;!@[N;!$(N-[C,S]=*)]"
],
[
"rdf_LINT_1207_acyclic_N-C-N",
"N-!@[CX4]-!@N"
],
[
"rdf_LINT_1208_acyclic_N-S",
"N-!@[SX2]-*"
],
[
"rdf_LINT_1209_mustards",
"[N,S,O][CH2][CH2]-[F,Cl,Br,I]"
],
[
"rdf_LINT_1210_aldehyde",
"O=[C!H0]"
],
[
"rdf_LINT_1211_12-dicarbonyl_not_in_ring",
"O=[CX3]-!@[CX3]=O"
],
[
"rdf_LINT_1212_carbamate_T-boc_Protected",
"NC(OC([CH3])([CH3])[CH3])=O"
],
[
"rdf_LINT_1213_carbamate_CBZ_Protected",
"NC(O[CH2]c1ccccc1)=O"
],
[
"rdf_LINT_1214_carbamate_include_di-substitued_N",
"OC(=O)-!@[NX3]"
],
[
"rdf_LINT_1215_acyl_halide",
"O=C-[F,Cl,Br,I]"
],
[
"rdf_LINT_1216_alkyl_halide",
"[CH2]-[Cl,Br,I]"
],
[
"rdf_LINT_1217_alpha_halo_carbonyl",
"O=C-C-[F,Cl,Br,I]"
],
[
"rdf_LINT_1218_sufonyl_halide",
"S(=O)(=O)-[F,Cl,Br,I]"
],
[
"rdf_LINT_1219_N:C-SCH2_groups",
"[ND1]=C-!@[SX2]-[CH2D2]"
],
[
"rdf_LINT_1220_26",
"N-C(=S)-N"
],
[
"rdf_LINT_1221_terminal_vinyl",
"[CH2D1]=[CD2]-!@*"
],
[
"rdf_LINT_1222_28",
"S=P~*"
],
[
"rdf_LINT_1223_thio_cyanates",
"S-C#N"
],
[
"rdf_LINT_1224_thiols",
"*-[S!H0]"
],
[
"rdf_LINT_1225_thionyl",
"[Sv4](=O)(-!@[!#1])-!@[!#1]"
],
[
"rdf_LINT_1226_n-haloamines",
"N-[F,Cl,Br,I]"
],
[
"rdf_LINT_1227_N-C-Hal_or_cyano_methyl",
"N-C-[F,Cl,Br,I,$(C#N)]"
],
[
"rdf_LINT_1228_alpha_beta-unsaturated_ketones;_center_of_Michael_reactivity",
"[$(C#N),$(N(~O)~O),$(C=O),$(S(=O)=O),$(C(F)(F)F),Cl][C!H0]=[C!H0]"
],
[
"rdf_LINT_1229_aliphatic_ketone_not_ring_and_not_di-carbonyl",
"[C;!$(C=*)][C!R](=O)[CH2D2]"
],
[
"rdf_LINT_1230_aliphatic_ester_not_lactones",
"C[C!R](=O)[O!R][CH2D2]"
],
[
"rdf_LINT_1231_long_aliphatic_chain_6+",
"[CH2][CH2][CH2]-!@[CH2][CH2][CH2]"
],
[
"rdf_LINT_1232_quinones",
"O=[#6]1[#6]:,=[#6][#6](=O)[#6]:,=[#6]1"
],
[
"rdf_LINT_1233_acyclic_C=C-O",
"C=C-!@O-*"
],
[
"rdf_LINT_1234_acyclic_C=N-H",
"[NH1X2]=[C!R;!$(C(-N)(=[NH1])-N)]"
],
[
"rdf_LINT_1235_acyclic_NO_not_nitro",
"O-!@[N;!$(N(=O)=O);!$([N+](=O)[O-])]"
],
[
"rdf_LINT_1237_43",
"O~O"
],
[
"rdf_LINT_1238_thioester",
"C-C(=O)[SD2]"
],
[
"rdf_LINT_1239_aziridine-like_N_in_3-membered_ring",
"N~1~*~*1"
],
[
"rdf_LINT_1240_epoxides",
"O~1C~*1"
],
[
"rdf_LINT_1241_aryl_iodide",
"I-c:*"
],
[
"rdf_LINT_1242_aryl_bromide",
"Br-c:*"
],
[
"rdf_LINT_1243_multiple_aromatic_rings",
"a1aaa2a(a1)aaa(a2):a"
],
[
"rdf_LINT_1244_multiple_aromatic_rings",
"[!#1]-,:1-:a2a(-:[!#1]:3:a1aaaa3)aaaa2"
],
[
"rdf_LINT_1245_S/PO3_groups",
"[P,S](~O)(~O)~O"
],
[
"rdf_LINT_1246_adamantyl",
"C12CC3CC(C1)CC(C2)C3"
],
[
"rdf_LINT_1247_too_many_cyano_Groups_>1",
"C#N.C#N"
],
[
"rdf_LINT_1248_too_many_COOH_groups_>1",
"[CX3](=O)[OH1].[CX3](=O)[OH1]"
],
[
"rdf_LINT_1249_amino_acid",
"[NH2][CX4]C(=O)O"
],
[
"rdf_LINT_1250_chlorates",
"Cl~O"
],
[
"rdf_LINT_1251_high_halogen_content_>3",
"[F,Cl,Br,I].[F,Cl,Br,I].[F,Cl,Br,I].[F,Cl,Br,I]"
]
]