diff --git a/Code/GraphMol/FilterCatalog/pains_a.in b/Code/GraphMol/FilterCatalog/pains_a.in
index dd0e7234a..81e519731 100644
--- a/Code/GraphMol/FilterCatalog/pains_a.in
+++ b/Code/GraphMol/FilterCatalog/pains_a.in
@@ -3,7 +3,7 @@ const FilterData_t PAINS_A[] = {
 {"hzone_phenol_A(479)","c:1:c:c(:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1]",0,""},
 {"anil_di_alk_A(478)","[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])](:c:1))-[#7])-[#1]",0,""},
 {"indol_3yl_alk(461)","[n;!H0,$(n-[#6;!H0;!H1])]:1(c(c(c:2:c:1:c:c:c:c:2-[#1])-[#6;X4]-[#1])-[$([#6](-[#1])-[#1]),$([#6]=,:[!#6&!#1]),$([#6](-[#1])-[#7]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](-[#1])-[#1])])",0,""},
-{"quinone_A(370)","[!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1",0,""},
+{"quinone_A(370)","[!#6&!#1]=[#6]1[#6]=,:[#6][#6](=[!#6&!#1])[#6]=,:[#6]1",0,""},
 {"azo_A(324)","[#7;!R]=[#7]",0,""},
 {"imine_one_A(321)","[#6]-[#6](=[!#6&!#1;!R])-[#6](=[!#6&!#1;!R])-[$([#6]),$([#16](=[#8])=[#8])]",0,""},
 {"mannich_A(296)","[#7]-[#6;X4]-c:1:c:c:c:c:c:1-[#8]-[#1]",0,""},
@@ -12,7 +12,7 @@ const FilterData_t PAINS_A[] = {
 {"ene_rhod_A(235)","[#7]-1-[#6](=[#16])-[#16]-[#6](=[#6])-[#6]-1=[#8]",0,""},
 {"hzone_phenol_B(215)","c:1(:c:c:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1]",0,""},
 {"ene_five_het_A(201)","[#6]-1(=[#6])-[#6]=[#7]-[!#6&!#1]-[#6]-1=[#8]",0,""},
-{"anil_di_alk_D(198)","c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6;X4]-[$([#8]-[#1]),$([#6]=[#6]-[#1]),$([#7]-[#6;X4])]",0,""},
+{"anil_di_alk_D(198)","c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6;X4]-[$([#8]-[#1]),$([#6]=[#6]-[#1]),$([#7](-[#6X4])-[#6;X4])]",0,""},
 {"imine_one_isatin(189)","[#8]=[#6]-2-[#6](=!@[#7]-[#7])-c:1:c:c:c:c:c:1-[#7]-2",0,""},
 {"anil_di_alk_E(186)","[#6](-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1])](:c:1-[#1]))-[#6&!H0;!H1,$([#6]-[#6;!H0])])-[#1])-[#1]",0,""}
 };
\ No newline at end of file
diff --git a/Code/GraphMol/FilterCatalog/pains_b.in b/Code/GraphMol/FilterCatalog/pains_b.in
index 74c63faed..38a13d9e6 100644
--- a/Code/GraphMol/FilterCatalog/pains_b.in
+++ b/Code/GraphMol/FilterCatalog/pains_b.in
@@ -1,5 +1,5 @@
 const FilterData_t PAINS_B[] = {
-{"thiaz_ene_A(128)","[#6]-1(=[#6;!H0,$([#6]-[#6;!H0;!H1]),$([#6]-[#6]=[#8])]-[#16]-[#6](-[#7;!H0,$([#7]-[#6;!H0]),$([#7]-[#6]:[#6])]-1)=[#7;!R])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]",0,""},
+{"thiaz_ene_A(128)","[#6]-,:1(=,:[#6;!H0,$([#6]-[#6;!H0;!H1]),$([#6]-[#6]=[#8])]-,:[#16]-,:[#6](-,:[#7;!H0,$([#7]-[#6;!H0]),$([#7]-[#6]:[#6])]-,:1)=[#7;!R])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]",0,""},
 {"pyrrole_A(118)","n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6;X4])-[#1])-[#6;X4]",0,""},
 {"catechol_A(92)","c:1:c:c(:c(:c:c:1)-[#8]-[#1])-[#8]-[#1]",0,""},
 {"ene_five_het_B(90)","[#6]-1(=[#6])-[#6](-[#7]=[#6]-[#16]-1)=[#8]",0,""},
@@ -28,7 +28,7 @@ const FilterData_t PAINS_B[] = {
 {"diazox_sulfon_A(36)","[#7](-c:1:c:c:c:c:c:1)-[#16](=[#8])(=[#8])-[#6]:2:[#6]:[#6]:[#6]:[#6]:3:[#7]:[$([#8]),$([#16])]:[#7]:[#6]:2:3",0,""},
 {"hzone_anil_di_alk(35)","[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])=[#7]-[#7]-[$([#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]",0,""},
 {"rhod_sat_A(33)","[#7]-1-[#6](=[#16])-[#16]-[#6;X4]-[#6]-1=[#8]",0,""},
-{"hzone_enamin(30)","[#7](-[#1])-[#7]=[#6]-[#6;!H0,$([#6]-[#6])]=[#6](-[#6])-!@[$([#7]),$([#8]-[#1])]",0,""},
+{"hzone_enamin(30)","[#7](-[#1])-[#7]=[#6]-[#6;!H0,$(*(-[#6])-[#6])]=[#6](-[#6])-!@[$([#7]),$([#8]-[#1])]",0,""},
 {"pyrrole_B(29)","n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6]:[#6])-[#1])-[#6;X4]",0,""},
 {"thiophene_hydroxy(28)","s1ccc(c1)-[#8]-[#1]",0,""},
 {"cyano_pyridone_B(27)","[#6]-,:1(=,:[#6](-,:[#6](=[#8])-,:[#7]-,:[#6](=,:[#7]-,:1)-,:[!#6&!#1])-[#6]#[#7])-[#6]",0,""},
diff --git a/Code/GraphMol/FilterCatalog/pains_c.in b/Code/GraphMol/FilterCatalog/pains_c.in
index 4a91d8040..2bcf96f5a 100644
--- a/Code/GraphMol/FilterCatalog/pains_c.in
+++ b/Code/GraphMol/FilterCatalog/pains_c.in
@@ -2,7 +2,7 @@ const FilterData_t PAINS_C[] = {
 {"anil_di_alk_F(14)","c:1:c:c(:c:c:c:1-[#6;X4]-c:2:c:c:c(:c:c:2)-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])])-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])]",0,""},
 {"hzone_anil(14)","c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#6]=[#7]-[#7]-[#1]",0,""},
 {"het_5_pyrazole_OH(14)","c1(nn(c([c;!H0,$(c-[#6;!H0])]1)-[#8]-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6;X4]",0,""},
-{"het_thio_666_A(13)","c:2(:c:1-[#16]-c:3:c(-[#7;!H0,$([#7]-[CH3]),$([#7]-[#6;!H0;!H1]-[#6;!H0])](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])):[c;!H0,$(c~[#7](-[#1])-[#6;X4]),$(c~[#6]:[#6])](:[c;!H0,$(c~[#6]:[#6])]:[c;!H0,$(c-[#7](-[#1])-[#1]),$(c-[#8]-[#6;X4])]:c:3-[#1]))-[#1]",0,""},
+{"het_thio_666_A(13)","c:2(:c:1-[#16]-c:3:c(-[#7;!H0,$([#7]-[CH3]),$([#7]-[#6;!H0;!H1]-[#6;!H0])](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])):[c;!H0,$(c~[#7](-[#1])-[#6;X4]),$(c(cc)(cc)~[#6]:[#6])](:[c;!H0,$(c(cc)(cc)~[#6]:[#6])]:[c;!H0,$(c-[#7](-[#1])-[#1]),$(c-[#8]-[#6;X4])]:c:3-[#1]))-[#1]",0,""},
 {"styrene_A(13)","[#6]-2-[#6]-c:1:c(:c:c:c:c:1)-[#6](-c:3:c:c:c:c:c-2:3)=[#6]-[#6]",0,""},
 {"ene_rhod_C(13)","[#16]-1-[#6](=[#7]-[#6]:[#6])-[#7;!H0,$([#7]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]),$([#7]-[#6]:[#6])]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]:[#6]:[#6]-[#17]),$([#6]:[!#6&!#1])]",0,""},
 {"dhp_amino_CN_A(13)","[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]=[#6])-[#8]-1)-[#6](-[#1])-[#1]",0,""},
@@ -12,10 +12,10 @@ const FilterData_t PAINS_C[] = {
 {"keto_keto_beta_B(12)","[#6;X4]-1-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8]",0,""},
 {"keto_phenone_A(11)","c:1:c-3:c(:c:c:c:1)-[#6]:2:[#7]:[!#1]:[#6]:[#6]:[#6]:2-[#6]-3=[#8]",0,""},
 {"cyano_pyridone_C(11)","[#6]-1(-[#6](=[#6](-[#6]#[#7])-[#6](~[#8])~[#7]~[#6]-1~[#8])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6]:[#6]",0,""},
-{"thiaz_ene_C(11)","[#6]-1(=[#6](-!@[#6]=[#7])-[#16]-[#6](-[#7]-1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])]",0,""},
+{"thiaz_ene_C(11)","[#6]-,:1(=,:[#6](-!@[#6]=[#7])-,:[#16]-,:[#6](-,:[#7]-,:1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])]",0,""},
 {"hzone_thiophene_A(11)","c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):[!#6&!#1]:[#6;!H0,$([#6]-[OH]),$([#6]-[#6;H2,H3])](:[#6]:2-[#6](-[#1])=[#7]-[#7](-[#1])-[$([#6]:1:[#7]:[#6]:[#6](-[#1]):[#16]:1),$([#6]:[#6](-[#1]):[#6]-[#1]),$([#6]:[#7]:[#6]:[#7]:[#6]:[#7]),$([#6]:[#7]:[#7]:[#7]:[#7])])",0,""},
 {"ene_quin_methide(10)","[!#1]:[!#1]-[#6;!H0,$([#6]-[#6]#[#7])]=[#6]-1-[#6]=,:[#6]-[#6](=[$([#8]),$([#7;!R])])-[#6]=,:[#6]-1",0,""},
-{"het_thio_676_A(10)","c:1:c:c-2:c(:c:c:1)-[#6]-[#6](-c:3:c(-[#16]-2):c(:c(-[#1]):[c;!H0,$(c-[#8]),$(c-[#16;X2]),$(c-[#6;X4]),$(c-[#7;H2,H3,$([#7!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])])](:c:3-[#1]))-[#1])-[#7;H2,H3,$([#7;!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])]",0,""},
+{"het_thio_676_A(10)","c:1:c:c-2:c(:c:c:1)-[#6]-[#6](-c:3:c(-[#16]-2):c(:c(-[#1]):[c;!H0,$(c-[#8]),$(c-[#16;X2]),$(c-[#6;X4]),$(c-[#7;H2,H3,$([#7!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])])](:c:3-[#1]))-[#1])-[#7;H2,H3,$([#7;!H0](-[#6])-[#6;X4]),$([#7](-[#6])(-[#6;X4])-[#6;X4])]",0,""},
 {"ene_five_het_G(10)","[#6]-1(=[#8])-[#6](=[#6](-[#1])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#6]:[#6]:[#6]:[!#6&!#1]:1)])-[#7]=[#6](-[!#1]:[!#1]:[!#1])-[$([#16]),$([#7]-[!#1]:[!#1])]-1",0,""},
 {"acyl_het_A(9)","[#7+](:[!#1]:[!#1]:[!#1])-[!#1]=[#8]",0,""},
 {"anil_di_alk_G(9)","[#6;X4]-[#7](-[#6;X4])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6]2=,:[#7][#6]:[#6]:[!#1]2)-[#1])-[#1]",0,""},
@@ -81,7 +81,7 @@ const FilterData_t PAINS_C[] = {
 {"pyrrole_F(5)","n2(-[#6]:1:[#6](-[#6]#[#7]):[#6]:[#6]:[!#6&!#1]:1)c(c(-[#1])c(c2)-[#1])-[#1]",0,""},
 {"dhp_amino_CN_D(5)","[#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:c:c:s:1)-[#8]-2",0,""},
 {"thiazole_amine_A(4)","[#7](-[#1])-c:1:n:c(:c:s:1)-c:2:c:n:c(-[#7](-[#1])-[#1]):s:2",0,""},
-{"het_6_imidate_A(4)","[#7]=[#6]-1-[#7](-[#1])-[#6](=[#6](-[#7]-[#1])-[#7]=[#7]-1)-[#7]-[#1]",0,""},
+{"het_6_imidate_A(4)","[#7]=[#6]-,:1-,:[#7](-[#1])-,:[#6](=,:[#6](-[#7]-[#1])-,:[#7]=,:[#7]-,:1)-[#7]-[#1]",0,""},
 {"anil_OC_no_alk_B(4)","c:1:c(:c:2:c(:c:c:1):c:c:c:c:2)-[#8]-c:3:c(:c(:c(:c(:c:3-[#1])-[#1])-[#7]-[#1])-[#1])-[#1]",0,""},
 {"styrene_C(4)","c:1:c:c-2:c(:c:c:1)-[#6]-[#16]-c3c(-[#6]-2=[#6])ccs3",0,""},
 {"azulene(4)","c:2:c:c:c:1:c(:c:c:c:1):c:c:2",0,""},
@@ -113,7 +113,7 @@ const FilterData_t PAINS_C[] = {
 {"furan_A(3)","c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6]#[#6]-[#6;X4]",0,""},
 {"colchicine_A(3)","[#6]-1(-[#6](=[#6]-[#6]=[#6]-[#6]=[#6]-1)-[#7]-[#1])=[#7]-[#6]",0,""},
 {"thiophene_C(3)","[#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])]",0,""},
-{"anil_OC_alk_B(3)","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",0,""},
+{"anil_OC_alk_B(3)","c:1:c(:c:c:c:c:1)-[#7]-2-[#6](=[#8])-[#6](=[#6](-[F,Cl,Br,I])-[#6]-2=[#8])-[#7](-[#1])-[#6]:3:[#6]:[#6]:[#6](-[#8]-[#6](-[#1])-[#1]):[#6]:[#6]:3",0,""},
 {"het_thio_66_A(3)","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",0,""},
 {"rhod_sat_B(3)","[#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]",0,""},
 {"ene_rhod_I(3)","[#7]-2(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](=[#6](-[#1])-c:1:c:c:c:c(:c:1)-[Br])-[#6]-2=[#8]",0,""},
@@ -155,7 +155,7 @@ const FilterData_t PAINS_C[] = {
 {"thiazole_amine_F(2)","[#6](-[#1])-[#7](-[#1])-c:1:n:c(:c:s:1)-c2cnc3n2ccs3",0,""},
 {"thio_ester_C(2)","[#7]-,:1-,:[#6](=[#8])-,:[#6](=,:[#6](-[#6])-,:[#16]-,:[#6]-,:1=[#16])-[#1]",0,""},
 {"ene_one_B(2)","[#6](-[#16])(-[#7])=[#6](-[#1])-[#6]=[#6](-[#1])-[#6]=[#8]",0,""},
-{"quinone_C(2)","[#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",0,""},
+{"quinone_C(2)","[#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",0,""},
 {"keto_naphthol_A(2)","c:1:2:c:c:c:c(:c:1:c(:c:c:c:2)-[$([#8]-[#1]),$([#7](-[#1])-[#1])])-[#6](-[#6])=[#8]",0,""},
 {"thio_amide_C(2)","[#6](-[#1])(-c:1:c:c:c:c:c:1)(-c:2:c:c:c:c:c:2)-[#6](=[#16])-[#7]-[#1]",0,""},
 {"phthalimide_misc(2)","[#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]",0,""},
@@ -189,7 +189,7 @@ const FilterData_t PAINS_C[] = {
 {"thio_imine_ium(2)","[#6;X4]-[#7+](-[#6;X4]-[#8]-[#1])=[#6]-[#16]-[#6]-[#1]",0,""},
 {"anthranil_acid_E(2)","[#6]-3(=[#8])-[#6](=[#6](-[#1])-[#7](-[#1])-c:1:c:c:c:c:c:1-[#6](=[#8])-[#8]-[#1])-[#7]=[#6](-c:2:c:c:c:c:c:2)-[#8]-3",0,""},
 {"hzone_furan_B(2)","c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]=[#7]-[#7](-[#1])-c:2:c:c:n:c:c:2",0,""},
-{"thiophene_E(2)","c:1(:c(:c(:[c;!H0,$(c-[#6;!H0,!H1])](:s:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]-[#6](=[#8])-[#7](-[#1])-c:2:n:c:c:s:2",0,""},
+{"thiophene_E(2)","c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:s:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]-[#6](=[#8])-[#7](-[#1])-c:2:n:c:c:s:2",0,""},
 {"ene_misc_B(2)","[#6]:[#6]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]=[#8])-[#7]-2-[#6](=[#8])-[#6]-1(-[#1])-[#6](-[#1])(-[#1])-[#6]=[#6]-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#6]-2=[#8]",0,""},
 {"het_thio_5_B(2)","[#6]-1(-[#6]=[#8])(-[#6]:[#6])-[#16;X2]-[#6]=[#7]-[#7]-1-[#1]",0,""},
 {"thiophene_amino_F(2)","[#7](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-c:2:c:c:c:c:c:2)-[#6]#[#7])-[#6]:3:[!#1]:[!#1]:[!#1]:[!#1]:[!#1]:3",0,""},
@@ -198,7 +198,7 @@ const FilterData_t PAINS_C[] = {
 {"thio_urea_J(2)","c:1(:c(:o:c:c:1)-[#6]-[#1])-[#6]=[#7]-[#7](-[#1])-[#6](=[#16])-[#7]-[#1]",0,""},
 {"het_thio_65_B(2)","[#7](-[#1])-c1nc(nc2nnc(n12)-[#16]-[#6])-[#7](-[#1])-[#6]",0,""},
 {"coumarin_B(2)","c:1-,:2:c(:c:c:c:c:1-[#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1])-,:[#6](=,:[#6](-[#6](=[#8])-[#7](-[#1])-[#6]:[#6])-,:[#6](=[#8])-,:[#8]-,:2)-[#1]",0,""},
-{"thio_urea_K(2)","[#6]-2(=[#16])-[#7]-1-[#6]:[#6]-[#7]=[#7]-[#6]-1=[#7]-[#7]-2-[#1]",0,""},
+{"thio_urea_K(2)","[#6]-,:2(=[#16])-,:[#7]-,:1-,:[#6]=,:[#6]-,:[#7]=,:[#7]-,:[#6]-,:1=,:[#7]-,:[#7]-,:2-[#1]",0,""},
 {"thiophene_amino_G(2)","[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-c:1:c:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8]-[#1]",0,""},
 {"anil_NH_alk_D(2)","[#7](-[#1])(-[#1])-c:1:c(:c(:c(:c:c:1-[#7](-[#1])-[#6](-[#1])(-[#6])-[#6](-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1]",0,""},
 {"het_thio_5_C(2)","[#16]=[#6]-,:2-,:[#7](-[#1])-,:[#7]=,:[#6](-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-,:[#8]-,:2",0,""},
@@ -249,7 +249,7 @@ const FilterData_t PAINS_C[] = {
 {"misc_stilbene(1)","[#6]-1(=[#6](-[#6](-[#6](-[#6](-[#6]-1(-[#1])-[#1])(-[#1])-[#6](=[#8])-[#6])(-[#1])-[#6](=[#8])-[#8]-[#1])(-[#1])-[#1])-[#6]:[#6])-[#6]:[#6]",0,""},
 {"misc_imidazole(1)","[#6](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[Cl])-[#1])-[#1])(-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[Cl])-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-c3nc(c(n3-[#6](-[#1])(-[#1])-[#1])-[#1])-[#1]",0,""},
 {"anil_NH_no_alk_A(1)","n:1:c(:c(:c(:c(:c:1-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]:[#6]",0,""},
-{"het_6_imidate_B(1)","[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#8]-[#1])-[#6]-2=[#6](-[#8]-[#6](-[#7]=[#7]-2)=[#7])-[#7](-[#1])-[#1]",0,""},
+{"het_6_imidate_B(1)","[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#8]-[#1])-[#6]-,:2=,:[#6](-,:[#8]-,:[#6](-,:[#7]=,:[#7]-,:2)=[#7])-[#7](-[#1])-[#1]",0,""},
 {"anil_alk_B(1)","[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1]",0,""},
 {"styrene_anil_A(1)","c:1:c:c-3:c(:c:c:1)-c:2:c:c:c(:c:c:2-[#6]-3=[#6](-[#1])-[#6])-[#7](-[#1])-[#1]",0,""},
 {"misc_aminal_acid(1)","c:1:c:c-2:c(:c:c:1)-[#7](-[#6](-[#8]-[#6]-2)(-[#6](=[#8])-[#8]-[#1])-[#6](-[#1])-[#1])-[#6](=[#8])-[#6](-[#1])-[#1]",0,""},
@@ -277,10 +277,10 @@ const FilterData_t PAINS_C[] = {
 {"pyrrole_J(1)","c1(c-2c(c(n1-[#6](-[#8])=[#8])-[#6](-[#1])-[#1])-[#16]-[#6](-[#1])(-[#1])-[#16]-2)-[#6](-[#1])-[#1]",0,""},
 {"pyrazole_amino_B(1)","s1ccnc1-c2c(n(nc2-[#1])-[#1])-[#7](-[#1])-[#1]",0,""},
 {"pyrrole_K(1)","c1(c(c(c(n1-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](=[#8])-[#8]-[#1]",0,""},
-{"anthranil_acid_I(1)","c:1:2(:c(:c(:c(:o:1)-[#6])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6]:2-[#6](=[#8])-[#8]-[#1]",0,""},
+{"anthranil_acid_I(1)","c:1(:c(:c(:c(:o:1)-[#6])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:2:[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6]:2-[#6](=[#8])-[#8]-[#1]",0,""},
 {"thio_amide_F(1)","[!#1]:[#6]-[#6](=[#16])-[#7](-[#1])-[#7](-[#1])-[#6]:[!#1]",0,""},
 {"ene_one_C(1)","[#6]-1(=[#8])-[#6](-[#6](-[#6]#[#7])=[#6](-[#1])-[#7])-[#6](-[#7])-[#6]=[#6]-1",0,""},
-{"het_65_H(1)","c2(c-1n(-[#6](-[#6]=[#6]-[#7]-1)=[#8])nc2-c3cccn3)-[#6]#[#7]",0,""},
+{"het_65_H(1)","c2(c-,:1n(-,:[#6](-,:[#6]=,:[#6]-,:[#7]-,:1)=[#8])nc2-c3cccn3)-[#6]#[#7]",0,""},
 {"cyano_imine_D(1)","[#8]=[#6]-1-[#6](=[#7]-[#7]-[#6]-[#6]-1)-[#6]#[#7]",0,""},
 {"cyano_misc_A(1)","c:2(:c:1:c:c:c:c:c:1:n:n:c:2)-[#6](-[#6]:[#6])-[#6]#[#7]",0,""},
 {"ene_misc_C(1)","c:1:c:c-2:c(:c:c:1)-[#6]=[#6]-[#6](-[#7]-2-[#6](=[#8])-[#7](-[#1])-c:3:c:c(:c(:c:c:3)-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]",0,""},
@@ -293,7 +293,7 @@ const FilterData_t PAINS_C[] = {
 {"thio_est_cyano_A(1)","[#6]-1=[#6]-[#7](-[#6](-c:2:c-1:c:c:c:c:2)(-[#6]#[#7])-[#6](=[#16])-[#16])-[#6]=[#8]",0,""},
 {"het_65_imidazole(1)","c2(nc:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])n2-[#6])-[#7](-[#1])-[#6](-[#7](-[#1])-c:3:c(:c:c:c:c:3-[#1])-[#1])=[#8]",0,""},
 {"anthranil_acid_J(1)","[#7](-[#1])(-[#6]:[#6])-c:1:c(-[#6](=[#8])-[#8]-[#1]):c:c:c(:n:1)-,:[#6]:[#6]",0,""},
-{"colchicine_het(1)","c:1-3:c(:c:c:c:c:1)-[#16]-[#6](=[#7]-[#7]=[#6]-2-[#6]=[#6]-[#6]=[#6]-[#6]=[#6]-2)-[#7]-3-[#6](-[#1])-[#1]",0,""},
+{"colchicine_het(1)","c:1-,:3:c(:c:c:c:c:1)-,:[#16]-,:[#6](=[#7]-[#7]=[#6]-,:2-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:2)-,:[#7]-,:3-[#6](-[#1])-[#1]",0,""},
 {"ene_misc_D(1)","c:1-2:c(:c(:c(:c(:c:1-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#6](-[#6])-[#16]-[#6]-2(-[#1])-[#1])-[#6]",0,""},
 {"indole_3yl_alk_B(1)","c:12:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])c(c(-[#6]:[#6])n2-!@[#6]:[#6])-[#6](-[#1])-[#1]",0,""},
 {"anil_OH_no_alk_A(1)","[#7](-[#1])(-[#1])-c:1:c:c:c(:c:c:1-[#8]-[#1])-[#16](=[#8])(=[#8])-[#8]-[#1]",0,""},
@@ -370,7 +370,7 @@ const FilterData_t PAINS_C[] = {
 {"sulfonamide_I(1)","[#16](=[#8])(=[#8])(-c:1:c:n(-[#6](-[#1])-[#1]):c:n:1)-[#7](-[#1])-c:2:c:n(:n:c:2)-[#6](-[#1])(-[#1])-[#6]:[#6]-[#8]-[#6](-[#1])-[#1]",0,""},
 {"het_65_mannich(1)","c:1-2:c(:c(:c(:c(:c:1-[#8]-[#6](-[#1])(-[#1])-[#8]-2)-[#6](-[#1])(-[#1])-[#7]-3-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]-3)-[#1])-[#1])-[#1]",0,""},
 {"anil_alk_A(1)","[#6](-[#1])(-[#1])-[#8]-[#6]:[#6]-[#6](-[#1])(-[#1])-[#7](-[#1])-c:2:c(:c(:c:1:n(:c(:n:c:1:c:2-[#1])-[#1])-[#6]-[#1])-[#1])-[#1]",0,""},
-{"het_5_inium(1)","[#7]-4(-c:1:c:c:c:c:c:1)-[#6](=[#7+](-c:2:c:c:c:c:c:2)-[#6](=[#7]-c:3:c:c:c:c:c:3)-[#7]-4)-[#1]",0,""},
+{"het_5_inium(1)","[#7]-,:4(-c:1:c:c:c:c:c:1)-,:[#6](=,:[#7+](-c:2:c:c:c:c:c:2)-,:[#6](=[#7]-c:3:c:c:c:c:c:3)-,:[#7]-,:4)-[#1]",0,""},
 {"anil_di_alk_P(1)","[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:1:s:c(:n:c:1:c:2)-[#16]-[#6](-[#1])-[#1]",0,""},
 {"thio_urea_Q(1)","c:1:2:c(:c(:c(:c(:c:1:c(:c(-[#1]):c(:c:2-[#1])-[#1])-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6]:[#6]:[#6])-[#1])-[#1])-[#1])-[#1]",0,""},
 {"thio_pyridine_A(1)","[#6]:1(:[#7]:[#6](:[#7]:[!#1]:[#7]:1)-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#16]-[#6;X4]",0,""},
diff --git a/Data/Pains/wehi_pains.csv b/Data/Pains/wehi_pains.csv
index d5dae94b5..3b0fa4d4a 100644
--- a/Data/Pains/wehi_pains.csv
+++ b/Data/Pains/wehi_pains.csv
@@ -1,7 +1,7 @@
 "c:1:c:c(:c:c:c:1-[#6;X4]-c:2:c:c:c(:c:c:2)-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])])-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])]","<regId=anil_di_alk_F(14)>"
 "c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#6]=[#7]-[#7]-[#1]","<regId=hzone_anil(14)>"
 "c1(nn(c([c;!H0,$(c-[#6;!H0])]1)-[#8]-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6;X4]","<regId=het_5_pyrazole_OH(14)>"
-"c:2(:c:1-[#16]-c:3:c(-[#7;!H0,$([#7]-[CH3]),$([#7]-[#6;!H0;!H1]-[#6;!H0])](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])):[c;!H0,$(c~[#7](-[#1])-[#6;X4]),$(c~[#6]:[#6])](:[c;!H0,$(c~[#6]:[#6])]:[c;!H0,$(c-[#7](-[#1])-[#1]),$(c-[#8]-[#6;X4])]:c:3-[#1]))-[#1]","<regId=het_thio_666_A(13)>"
+"c:2(:c:1-[#16]-c:3:c(-[#7;!H0,$([#7]-[CH3]),$([#7]-[#6;!H0;!H1]-[#6;!H0])](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])):[c;!H0,$(c~[#7](-[#1])-[#6;X4]),$(c(cc)(cc)~[#6]:[#6])](:[c;!H0,$(c(cc)(cc)~[#6]:[#6])]:[c;!H0,$(c-[#7](-[#1])-[#1]),$(c-[#8]-[#6;X4])]:c:3-[#1]))-[#1]","<regId=het_thio_666_A(13)>"
 "[#6]-2-[#6]-c:1:c(:c:c:c:c:1)-[#6](-c:3:c:c:c:c:c-2:3)=[#6]-[#6]","<regId=styrene_A(13)>"
 "[#16]-1-[#6](=[#7]-[#6]:[#6])-[#7;!H0,$([#7]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]),$([#7]-[#6]:[#6])]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]:[#6]:[#6]-[#17]),$([#6]:[!#6&!#1])]","<regId=ene_rhod_C(13)>"
 "[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]=[#6])-[#8]-1)-[#6](-[#1])-[#1]","<regId=dhp_amino_CN_A(13)>"
@@ -11,10 +11,10 @@
 "[#6;X4]-1-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8]","<regId=keto_keto_beta_B(12)>"
 "c:1:c-3:c(:c:c:c:1)-[#6]:2:[#7]:[!#1]:[#6]:[#6]:[#6]:2-[#6]-3=[#8]","<regId=keto_phenone_A(11)>"
 "[#6]-1(-[#6](=[#6](-[#6]#[#7])-[#6](~[#8])~[#7]~[#6]-1~[#8])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6]:[#6]","<regId=cyano_pyridone_C(11)>"
-"[#6]-1(=[#6](-!@[#6]=[#7])-[#16]-[#6](-[#7]-1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])]","<regId=thiaz_ene_C(11)>"
+"[#6]-,:1(=,:[#6](-!@[#6]=[#7])-,:[#16]-,:[#6](-,:[#7]-,:1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])]","<regId=thiaz_ene_C(11)>"
 "c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):[!#6&!#1]:[#6;!H0,$([#6]-[OH]),$([#6]-[#6;H2,H3])](:[#6]:2-[#6](-[#1])=[#7]-[#7](-[#1])-[$([#6]:1:[#7]:[#6]:[#6](-[#1]):[#16]:1),$([#6]:[#6](-[#1]):[#6]-[#1]),$([#6]:[#7]:[#6]:[#7]:[#6]:[#7]),$([#6]:[#7]:[#7]:[#7]:[#7])])","<regId=hzone_thiophene_A(11)>"
 "[!#1]:[!#1]-[#6;!H0,$([#6]-[#6]#[#7])]=[#6]-1-[#6]=,:[#6]-[#6](=[$([#8]),$([#7;!R])])-[#6]=,:[#6]-1","<regId=ene_quin_methide(10)>"
-"c:1:c:c-2:c(:c:c:1)-[#6]-[#6](-c:3:c(-[#16]-2):c(:c(-[#1]):[c;!H0,$(c-[#8]),$(c-[#16;X2]),$(c-[#6;X4]),$(c-[#7;H2,H3,$([#7!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])])](:c:3-[#1]))-[#1])-[#7;H2,H3,$([#7;!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])]","<regId=het_thio_676_A(10)>"
+"c:1:c:c-2:c(:c:c:1)-[#6]-[#6](-c:3:c(-[#16]-2):c(:c(-[#1]):[c;!H0,$(c-[#8]),$(c-[#16;X2]),$(c-[#6;X4]),$(c-[#7;H2,H3,$([#7!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])])](:c:3-[#1]))-[#1])-[#7;H2,H3,$([#7;!H0](-[#6])-[#6;X4]),$([#7](-[#6])(-[#6;X4])-[#6;X4])]","<regId=het_thio_676_A(10)>"
 "[#6]-1(=[#8])-[#6](=[#6](-[#1])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#6]:[#6]:[#6]:[!#6&!#1]:1)])-[#7]=[#6](-[!#1]:[!#1]:[!#1])-[$([#16]),$([#7]-[!#1]:[!#1])]-1","<regId=ene_five_het_G(10)>"
 "[#7+](:[!#1]:[!#1]:[!#1])-[!#1]=[#8]","<regId=acyl_het_A(9)>"
 "[#6;X4]-[#7](-[#6;X4])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6]2=,:[#7][#6]:[#6]:[!#1]2)-[#1])-[#1]","<regId=anil_di_alk_G(9)>"
@@ -80,7 +80,7 @@
 "n2(-[#6]:1:[#6](-[#6]#[#7]):[#6]:[#6]:[!#6&!#1]:1)c(c(-[#1])c(c2)-[#1])-[#1]","<regId=pyrrole_F(5)>"
 "[#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:c:c:s:1)-[#8]-2","<regId=dhp_amino_CN_D(5)>"
 "[#7](-[#1])-c:1:n:c(:c:s:1)-c:2:c:n:c(-[#7](-[#1])-[#1]):s:2","<regId=thiazole_amine_A(4)>"
-"[#7]=[#6]-1-[#7](-[#1])-[#6](=[#6](-[#7]-[#1])-[#7]=[#7]-1)-[#7]-[#1]","<regId=het_6_imidate_A(4)>"
+"[#7]=[#6]-,:1-,:[#7](-[#1])-,:[#6](=,:[#6](-[#7]-[#1])-,:[#7]=,:[#7]-,:1)-[#7]-[#1]","<regId=het_6_imidate_A(4)>"
 "c:1:c(:c:2:c(:c:c:1):c:c:c:c:2)-[#8]-c:3:c(:c(:c(:c(:c:3-[#1])-[#1])-[#7]-[#1])-[#1])-[#1]","<regId=anil_OC_no_alk_B(4)>"
 "c:1:c:c-2:c(:c:c:1)-[#6]-[#16]-c3c(-[#6]-2=[#6])ccs3","<regId=styrene_C(4)>"
 "c:2:c:c:c:1:c(:c:c:c:1):c:c:2","<regId=azulene(4)>"
@@ -112,7 +112,7 @@
 "c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6]#[#6]-[#6;X4]","<regId=furan_A(3)>"
 "[#6]-1(-[#6](=[#6]-[#6]=[#6]-[#6]=[#6]-1)-[#7]-[#1])=[#7]-[#6]","<regId=colchicine_A(3)>"
 "[#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])]","<regId=thiophene_C(3)>"
-"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","<regId=anil_OC_alk_B(3)>"
+"c:1:c(:c:c:c:c:1)-[#7]-2-[#6](=[#8])-[#6](=[#6](-[F,Cl,Br,I])-[#6]-2=[#8])-[#7](-[#1])-[#6]:3:[#6]:[#6]:[#6](-[#8]-[#6](-[#1])-[#1]):[#6]:[#6]:3","<regId=anil_OC_alk_B(3)>"
 "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","<regId=het_thio_66_A(3)>"
 "[#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]","<regId=rhod_sat_B(3)>"
 "[#7]-2(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](=[#6](-[#1])-c:1:c:c:c:c(:c:1)-[Br])-[#6]-2=[#8]","<regId=ene_rhod_I(3)>"
@@ -154,7 +154,7 @@
 "[#6](-[#1])-[#7](-[#1])-c:1:n:c(:c:s:1)-c2cnc3n2ccs3","<regId=thiazole_amine_F(2)>"
 "[#7]-,:1-,:[#6](=[#8])-,:[#6](=,:[#6](-[#6])-,:[#16]-,:[#6]-,:1=[#16])-[#1]","<regId=thio_ester_C(2)>"
 "[#6](-[#16])(-[#7])=[#6](-[#1])-[#6]=[#6](-[#1])-[#6]=[#8]","<regId=ene_one_B(2)>"
-"[#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","<regId=quinone_C(2)>"
+"[#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","<regId=quinone_C(2)>"
 "c:1:2:c:c:c:c(:c:1:c(:c:c:c:2)-[$([#8]-[#1]),$([#7](-[#1])-[#1])])-[#6](-[#6])=[#8]","<regId=keto_naphthol_A(2)>"
 "[#6](-[#1])(-c:1:c:c:c:c:c:1)(-c:2:c:c:c:c:c:2)-[#6](=[#16])-[#7]-[#1]","<regId=thio_amide_C(2)>"
 "[#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]","<regId=phthalimide_misc(2)>"
@@ -188,7 +188,7 @@
 "[#6;X4]-[#7+](-[#6;X4]-[#8]-[#1])=[#6]-[#16]-[#6]-[#1]","<regId=thio_imine_ium(2)>"
 "[#6]-3(=[#8])-[#6](=[#6](-[#1])-[#7](-[#1])-c:1:c:c:c:c:c:1-[#6](=[#8])-[#8]-[#1])-[#7]=[#6](-c:2:c:c:c:c:c:2)-[#8]-3","<regId=anthranil_acid_E(2)>"
 "c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]=[#7]-[#7](-[#1])-c:2:c:c:n:c:c:2","<regId=hzone_furan_B(2)>"
-"c:1(:c(:c(:[c;!H0,$(c-[#6;!H0,!H1])](:s:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]-[#6](=[#8])-[#7](-[#1])-c:2:n:c:c:s:2","<regId=thiophene_E(2)>"
+"c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:s:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]-[#6](=[#8])-[#7](-[#1])-c:2:n:c:c:s:2","<regId=thiophene_E(2)>"
 "[#6]:[#6]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]=[#8])-[#7]-2-[#6](=[#8])-[#6]-1(-[#1])-[#6](-[#1])(-[#1])-[#6]=[#6]-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#6]-2=[#8]","<regId=ene_misc_B(2)>"
 "[#6]-1(-[#6]=[#8])(-[#6]:[#6])-[#16;X2]-[#6]=[#7]-[#7]-1-[#1]","<regId=het_thio_5_B(2)>"
 "[#7](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-c:2:c:c:c:c:c:2)-[#6]#[#7])-[#6]:3:[!#1]:[!#1]:[!#1]:[!#1]:[!#1]:3","<regId=thiophene_amino_F(2)>"
@@ -197,7 +197,7 @@
 "c:1(:c(:o:c:c:1)-[#6]-[#1])-[#6]=[#7]-[#7](-[#1])-[#6](=[#16])-[#7]-[#1]","<regId=thio_urea_J(2)>"
 "[#7](-[#1])-c1nc(nc2nnc(n12)-[#16]-[#6])-[#7](-[#1])-[#6]","<regId=het_thio_65_B(2)>"
 "c:1-,:2:c(:c:c:c:c:1-[#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1])-,:[#6](=,:[#6](-[#6](=[#8])-[#7](-[#1])-[#6]:[#6])-,:[#6](=[#8])-,:[#8]-,:2)-[#1]","<regId=coumarin_B(2)>"
-"[#6]-2(=[#16])-[#7]-1-[#6]:[#6]-[#7]=[#7]-[#6]-1=[#7]-[#7]-2-[#1]","<regId=thio_urea_K(2)>"
+"[#6]-,:2(=[#16])-,:[#7]-,:1-,:[#6]=,:[#6]-,:[#7]=,:[#7]-,:[#6]-,:1=,:[#7]-,:[#7]-,:2-[#1]","<regId=thio_urea_K(2)>"
 "[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-c:1:c:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8]-[#1]","<regId=thiophene_amino_G(2)>"
 "[#7](-[#1])(-[#1])-c:1:c(:c(:c(:c:c:1-[#7](-[#1])-[#6](-[#1])(-[#6])-[#6](-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1]","<regId=anil_NH_alk_D(2)>"
 "[#16]=[#6]-,:2-,:[#7](-[#1])-,:[#7]=,:[#6](-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-,:[#8]-,:2","<regId=het_thio_5_C(2)>"
@@ -248,7 +248,7 @@
 "[#6]-1(=[#6](-[#6](-[#6](-[#6](-[#6]-1(-[#1])-[#1])(-[#1])-[#6](=[#8])-[#6])(-[#1])-[#6](=[#8])-[#8]-[#1])(-[#1])-[#1])-[#6]:[#6])-[#6]:[#6]","<regId=misc_stilbene(1)>"
 "[#6](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[Cl])-[#1])-[#1])(-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[Cl])-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-c3nc(c(n3-[#6](-[#1])(-[#1])-[#1])-[#1])-[#1]","<regId=misc_imidazole(1)>"
 "n:1:c(:c(:c(:c(:c:1-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]:[#6]","<regId=anil_NH_no_alk_A(1)>"
-"[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#8]-[#1])-[#6]-2=[#6](-[#8]-[#6](-[#7]=[#7]-2)=[#7])-[#7](-[#1])-[#1]","<regId=het_6_imidate_B(1)>"
+"[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#8]-[#1])-[#6]-,:2=,:[#6](-,:[#8]-,:[#6](-,:[#7]=,:[#7]-,:2)=[#7])-[#7](-[#1])-[#1]","<regId=het_6_imidate_B(1)>"
 "[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1]","<regId=anil_alk_B(1)>"
 "c:1:c:c-3:c(:c:c:1)-c:2:c:c:c(:c:c:2-[#6]-3=[#6](-[#1])-[#6])-[#7](-[#1])-[#1]","<regId=styrene_anil_A(1)>"
 "c:1:c:c-2:c(:c:c:1)-[#7](-[#6](-[#8]-[#6]-2)(-[#6](=[#8])-[#8]-[#1])-[#6](-[#1])-[#1])-[#6](=[#8])-[#6](-[#1])-[#1]","<regId=misc_aminal_acid(1)>"
@@ -276,10 +276,10 @@
 "c1(c-2c(c(n1-[#6](-[#8])=[#8])-[#6](-[#1])-[#1])-[#16]-[#6](-[#1])(-[#1])-[#16]-2)-[#6](-[#1])-[#1]","<regId=pyrrole_J(1)>"
 "s1ccnc1-c2c(n(nc2-[#1])-[#1])-[#7](-[#1])-[#1]","<regId=pyrazole_amino_B(1)>"
 "c1(c(c(c(n1-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](=[#8])-[#8]-[#1]","<regId=pyrrole_K(1)>"
-"c:1:2(:c(:c(:c(:o:1)-[#6])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6]:2-[#6](=[#8])-[#8]-[#1]","<regId=anthranil_acid_I(1)>"
+"c:1(:c(:c(:c(:o:1)-[#6])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:2:[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6]:2-[#6](=[#8])-[#8]-[#1]","<regId=anthranil_acid_I(1)>"
 "[!#1]:[#6]-[#6](=[#16])-[#7](-[#1])-[#7](-[#1])-[#6]:[!#1]","<regId=thio_amide_F(1)>"
 "[#6]-1(=[#8])-[#6](-[#6](-[#6]#[#7])=[#6](-[#1])-[#7])-[#6](-[#7])-[#6]=[#6]-1","<regId=ene_one_C(1)>"
-"c2(c-1n(-[#6](-[#6]=[#6]-[#7]-1)=[#8])nc2-c3cccn3)-[#6]#[#7]","<regId=het_65_H(1)>"
+"c2(c-,:1n(-,:[#6](-,:[#6]=,:[#6]-,:[#7]-,:1)=[#8])nc2-c3cccn3)-[#6]#[#7]","<regId=het_65_H(1)>"
 "[#8]=[#6]-1-[#6](=[#7]-[#7]-[#6]-[#6]-1)-[#6]#[#7]","<regId=cyano_imine_D(1)>"
 "c:2(:c:1:c:c:c:c:c:1:n:n:c:2)-[#6](-[#6]:[#6])-[#6]#[#7]","<regId=cyano_misc_A(1)>"
 "c:1:c:c-2:c(:c:c:1)-[#6]=[#6]-[#6](-[#7]-2-[#6](=[#8])-[#7](-[#1])-c:3:c:c(:c(:c:c:3)-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]","<regId=ene_misc_C(1)>"
@@ -292,7 +292,7 @@
 "[#6]-1=[#6]-[#7](-[#6](-c:2:c-1:c:c:c:c:2)(-[#6]#[#7])-[#6](=[#16])-[#16])-[#6]=[#8]","<regId=thio_est_cyano_A(1)>"
 "c2(nc:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])n2-[#6])-[#7](-[#1])-[#6](-[#7](-[#1])-c:3:c(:c:c:c:c:3-[#1])-[#1])=[#8]","<regId=het_65_imidazole(1)>"
 "[#7](-[#1])(-[#6]:[#6])-c:1:c(-[#6](=[#8])-[#8]-[#1]):c:c:c(:n:1)-,:[#6]:[#6]","<regId=anthranil_acid_J(1)>"
-"c:1-3:c(:c:c:c:c:1)-[#16]-[#6](=[#7]-[#7]=[#6]-2-[#6]=[#6]-[#6]=[#6]-[#6]=[#6]-2)-[#7]-3-[#6](-[#1])-[#1]","<regId=colchicine_het(1)>"
+"c:1-,:3:c(:c:c:c:c:1)-,:[#16]-,:[#6](=[#7]-[#7]=[#6]-,:2-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:2)-,:[#7]-,:3-[#6](-[#1])-[#1]","<regId=colchicine_het(1)>"
 "c:1-2:c(:c(:c(:c(:c:1-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#6](-[#6])-[#16]-[#6]-2(-[#1])-[#1])-[#6]","<regId=ene_misc_D(1)>"
 "c:12:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])c(c(-[#6]:[#6])n2-!@[#6]:[#6])-[#6](-[#1])-[#1]","<regId=indole_3yl_alk_B(1)>"
 "[#7](-[#1])(-[#1])-c:1:c:c:c(:c:c:1-[#8]-[#1])-[#16](=[#8])(=[#8])-[#8]-[#1]","<regId=anil_OH_no_alk_A(1)>"
@@ -369,7 +369,7 @@
 "[#16](=[#8])(=[#8])(-c:1:c:n(-[#6](-[#1])-[#1]):c:n:1)-[#7](-[#1])-c:2:c:n(:n:c:2)-[#6](-[#1])(-[#1])-[#6]:[#6]-[#8]-[#6](-[#1])-[#1]","<regId=sulfonamide_I(1)>"
 "c:1-2:c(:c(:c(:c(:c:1-[#8]-[#6](-[#1])(-[#1])-[#8]-2)-[#6](-[#1])(-[#1])-[#7]-3-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]-3)-[#1])-[#1])-[#1]","<regId=het_65_mannich(1)>"
 "[#6](-[#1])(-[#1])-[#8]-[#6]:[#6]-[#6](-[#1])(-[#1])-[#7](-[#1])-c:2:c(:c(:c:1:n(:c(:n:c:1:c:2-[#1])-[#1])-[#6]-[#1])-[#1])-[#1]","<regId=anil_alk_A(1)>"
-"[#7]-4(-c:1:c:c:c:c:c:1)-[#6](=[#7+](-c:2:c:c:c:c:c:2)-[#6](=[#7]-c:3:c:c:c:c:c:3)-[#7]-4)-[#1]","<regId=het_5_inium(1)>"
+"[#7]-,:4(-c:1:c:c:c:c:c:1)-,:[#6](=,:[#7+](-c:2:c:c:c:c:c:2)-,:[#6](=[#7]-c:3:c:c:c:c:c:3)-,:[#7]-,:4)-[#1]","<regId=het_5_inium(1)>"
 "[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:1:s:c(:n:c:1:c:2)-[#16]-[#6](-[#1])-[#1]","<regId=anil_di_alk_P(1)>"
 "c:1:2:c(:c(:c(:c(:c:1:c(:c(-[#1]):c(:c:2-[#1])-[#1])-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6]:[#6]:[#6])-[#1])-[#1])-[#1])-[#1]","<regId=thio_urea_Q(1)>"
 "[#6]:1(:[#7]:[#6](:[#7]:[!#1]:[#7]:1)-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#16]-[#6;X4]","<regId=thio_pyridine_A(1)>"
@@ -407,7 +407,7 @@
 "[#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]","<regId=thiazole_amine_N(1)>"
 "[#6]~1~3~[#7](-[#6]:[#6])~[#6]~[#6]~[#6]~[#6]~1~[#6]~2~[#7]~[#6]~[#6]~[#6]~[#7+]~2~[#7]~3","<regId=het_pyridiniums_C(1)>"
 "[#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]","<regId=het_5_E(1)>"
-"[#6]-1(=[#6;!H0,$([#6]-[#6;!H0;!H1]),$([#6]-[#6]=[#8])]-[#16]-[#6](-[#7;!H0,$([#7]-[#6;!H0]),$([#7]-[#6]:[#6])]-1)=[#7;!R])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]","<regId=thiaz_ene_A(128)>"
+"[#6]-,:1(=,:[#6;!H0,$([#6]-[#6;!H0;!H1]),$([#6]-[#6]=[#8])]-,:[#16]-,:[#6](-,:[#7;!H0,$([#7]-[#6;!H0]),$([#7]-[#6]:[#6])]-,:1)=[#7;!R])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]","<regId=thiaz_ene_A(128)>"
 "n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6;X4])-[#1])-[#6;X4]","<regId=pyrrole_A(118)>"
 "c:1:c:c(:c(:c:c:1)-[#8]-[#1])-[#8]-[#1]","<regId=catechol_A(92)>"
 "[#6]-1(=[#6])-[#6](-[#7]=[#6]-[#16]-1)=[#8]","<regId=ene_five_het_B(90)>"
@@ -436,7 +436,7 @@
 "[#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","<regId=diazox_sulfon_A(36)>"
 "[#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]),$([#6](-[#1])(-[#1])-[#6](-[#1])-[#8]-[#1])])-[#1])-[#1]","<regId=hzone_anil_di_alk(35)>"
 "[#7]-1-[#6](=[#16])-[#16]-[#6;X4]-[#6]-1=[#8]","<regId=rhod_sat_A(33)>"
-"[#7](-[#1])-[#7]=[#6]-[#6;!H0,$([#6]-[#6])]=[#6](-[#6])-!@[$([#7]),$([#8]-[#1])]","<regId=hzone_enamin(30)>"
+"[#7](-[#1])-[#7]=[#6]-[#6;!H0,$(*(-[#6])-[#6])]=[#6](-[#6])-!@[$([#7]),$([#8]-[#1])]","<regId=hzone_enamin(30)>"
 "n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6]:[#6])-[#1])-[#6;X4]","<regId=pyrrole_B(29)>"
 "s1ccc(c1)-[#8]-[#1]","<regId=thiophene_hydroxy(28)>"
 "[#6]-,:1(=,:[#6](-,:[#6](=[#8])-,:[#7]-,:[#6](=,:[#7]-,:1)-,:[!#6&!#1])-[#6]#[#7])-[#6]","<regId=cyano_pyridone_B(27)>"
@@ -466,7 +466,7 @@
 "c:1:c:c(:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1]","<regId=hzone_phenol_A(479)>"
 "[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])](:c:1))-[#7])-[#1]","<regId=anil_di_alk_A(478)>"
 "[n;!H0,$(n-[#6;!H0;!H1])]:1(c(c(c:2:c:1:c:c:c:c:2-[#1])-[#6;X4]-[#1])-[$([#6](-[#1])-[#1]),$([#6]=,:[!#6&!#1]),$([#6](-[#1])-[#7]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](-[#1])-[#1])])","<regId=indol_3yl_alk(461)>"
-"[!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1","<regId=quinone_A(370)>"
+"[!#6&!#1]=[#6]1[#6]=,:[#6][#6](=[!#6&!#1])[#6]=,:[#6]1","<regId=quinone_A(370)>"
 "[#7;!R]=[#7]","<regId=azo_A(324)>"
 "[#6]-[#6](=[!#6&!#1;!R])-[#6](=[!#6&!#1;!R])-[$([#6]),$([#16](=[#8])=[#8])]","<regId=imine_one_A(321)>"
 "[#7]-[#6;X4]-c:1:c:c:c:c:c:1-[#8]-[#1]","<regId=mannich_A(296)>"
@@ -475,6 +475,6 @@
 "[#7]-1-[#6](=[#16])-[#16]-[#6](=[#6])-[#6]-1=[#8]","<regId=ene_rhod_A(235)>"
 "c:1(:c:c:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1]","<regId=hzone_phenol_B(215)>"
 "[#6]-1(=[#6])-[#6]=[#7]-[!#6&!#1]-[#6]-1=[#8]","<regId=ene_five_het_A(201)>"
-"c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6;X4]-[$([#8]-[#1]),$([#6]=[#6]-[#1]),$([#7]-[#6;X4])]","<regId=anil_di_alk_D(198)>"
+"c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6;X4]-[$([#8]-[#1]),$([#6]=[#6]-[#1]),$([#7](-[#6X4])-[#6;X4])]","<regId=anil_di_alk_D(198)>"
 "[#8]=[#6]-2-[#6](=!@[#7]-[#7])-c:1:c:c:c:c:c:1-[#7]-2","<regId=imine_one_isatin(189)>"
 "[#6](-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1])](:c:1-[#1]))-[#6&!H0;!H1,$([#6]-[#6;!H0])])-[#1])-[#1]","<regId=anil_di_alk_E(186)>"