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Patch/pains updates (#2272)

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* Correct typo in thiophene_E pattern, !H0,!H1 is "always true" should be !H0!H1

* Errors in ring closure translation from original SLN.

* Make queries agnostic to aromaticity model.

* Redundant recursive SMARTS

* More queries that benefit from optional aromaticity.

* Update the (.in) files from previous commit.

* Update thiaz_ene_A inline with CSV file.
This commit is contained in:
John Mayfield
2019-03-18 17:42:31 +00:00
committed by Brian Kelley
parent d8ade5f9c8
commit da60d20aca
4 changed files with 34 additions and 34 deletions
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34
Data/Pains/wehi_pains.csv
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@@ -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)>"
1 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)>
2 c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#6]=[#7]-[#7]-[#1] <regId=hzone_anil(14)>
3 c1(nn(c([c;!H0,$(c-[#6;!H0])]1)-[#8]-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6;X4] <regId=het_5_pyrazole_OH(14)>
4 c:2(:c:1-[#16]-c:3:c(-[#7;!H0,$([#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] 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]),$(c-[#8]-[#6;X4])]:c:3-[#1]))-[#1] <regId=het_thio_666_A(13)>
5 [#6]-2-[#6]-c:1:c(:c:c:c:c:1)-[#6](-c:3:c:c:c:c:c-2:3)=[#6]-[#6] <regId=styrene_A(13)>
6 [#16]-1-[#6](=[#7]-[#6]:[#6])-[#7;!H0,$([#7]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]),$([#7]-[#6]:[#6])]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]:[#6]:[#6]-[#17]),$([#6]:[!#6&!#1])] <regId=ene_rhod_C(13)>
7 [#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]=[#6])-[#8]-1)-[#6](-[#1])-[#1] <regId=dhp_amino_CN_A(13)>
11 [#6;X4]-1-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8] <regId=keto_keto_beta_B(12)>
12 c:1:c-3:c(:c:c:c:1)-[#6]:2:[#7]:[!#1]:[#6]:[#6]:[#6]:2-[#6]-3=[#8] <regId=keto_phenone_A(11)>
13 [#6]-1(-[#6](=[#6](-[#6]#[#7])-[#6](~[#8])~[#7]~[#6]-1~[#8])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6]:[#6] <regId=cyano_pyridone_C(11)>
14 [#6]-1(=[#6](-!@[#6]=[#7])-[#16]-[#6](-[#7]-1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])] [#6]-,:1(=,:[#6](-!@[#6]=[#7])-,:[#16]-,:[#6](-,:[#7]-,:1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])] <regId=thiaz_ene_C(11)>
15 c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):[!#6&!#1]:[#6;!H0,$([#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]),$([#6]:[#7]:[#7]:[#7]:[#7])]) <regId=hzone_thiophene_A(11)>
16 [!#1]:[!#1]-[#6;!H0,$([#6]-[#6]#[#7])]=[#6]-1-[#6]=,:[#6]-[#6](=[$([#8]),$([#7;!R])])-[#6]=,:[#6]-1 <regId=ene_quin_methide(10)>
17 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])] 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)>
18 [#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)>
19 [#7+](:[!#1]:[!#1]:[!#1])-[!#1]=[#8] <regId=acyl_het_A(9)>
20 [#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 n2(-[#6]:1:[#6](-[#6]#[#7]):[#6]:[#6]:[!#6&!#1]:1)c(c(-[#1])c(c2)-[#1])-[#1] <regId=pyrrole_F(5)>
81 [#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)>
82 [#7](-[#1])-c:1:n:c(:c:s:1)-c:2:c:n:c(-[#7](-[#1])-[#1]):s:2 <regId=thiazole_amine_A(4)>
83 [#7]=[#6]-1-[#7](-[#1])-[#6](=[#6](-[#7]-[#1])-[#7]=[#7]-1)-[#7]-[#1] [#7]=[#6]-,:1-,:[#7](-[#1])-,:[#6](=,:[#6](-[#7]-[#1])-,:[#7]=,:[#7]-,:1)-[#7]-[#1] <regId=het_6_imidate_A(4)>
84 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)>
85 c:1:c:c-2:c(:c:c:1)-[#6]-[#16]-c3c(-[#6]-2=[#6])ccs3 <regId=styrene_C(4)>
86 c:2:c:c:c:1:c(:c:c:c:1):c:c:2 <regId=azulene(4)>
112 c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6]#[#6]-[#6;X4] <regId=furan_A(3)>
113 [#6]-1(-[#6](=[#6]-[#6]=[#6]-[#6]=[#6]-1)-[#7]-[#1])=[#7]-[#6] <regId=colchicine_A(3)>
114 [#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)>
115 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 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)>
116 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)>
117 [#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)>
118 [#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 [#6](-[#1])-[#7](-[#1])-c:1:n:c(:c:s:1)-c2cnc3n2ccs3 <regId=thiazole_amine_F(2)>
155 [#7]-,:1-,:[#6](=[#8])-,:[#6](=,:[#6](-[#6])-,:[#16]-,:[#6]-,:1=[#16])-[#1] <regId=thio_ester_C(2)>
156 [#6](-[#16])(-[#7])=[#6](-[#1])-[#6]=[#6](-[#1])-[#6]=[#8] <regId=ene_one_B(2)>
157 [#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 [#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)>
158 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)>
159 [#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)>
160 [#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 [#6;X4]-[#7+](-[#6;X4]-[#8]-[#1])=[#6]-[#16]-[#6]-[#1] <regId=thio_imine_ium(2)>
189 [#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)>
190 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)>
191 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 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)>
192 [#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)>
193 [#6]-1(-[#6]=[#8])(-[#6]:[#6])-[#16;X2]-[#6]=[#7]-[#7]-1-[#1] <regId=het_thio_5_B(2)>
194 [#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 c:1(:c(:o:c:c:1)-[#6]-[#1])-[#6]=[#7]-[#7](-[#1])-[#6](=[#16])-[#7]-[#1] <regId=thio_urea_J(2)>
198 [#7](-[#1])-c1nc(nc2nnc(n12)-[#16]-[#6])-[#7](-[#1])-[#6] <regId=het_thio_65_B(2)>
199 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)>
200 [#6]-2(=[#16])-[#7]-1-[#6]:[#6]-[#7]=[#7]-[#6]-1=[#7]-[#7]-2-[#1] [#6]-,:2(=[#16])-,:[#7]-,:1-,:[#6]=,:[#6]-,:[#7]=,:[#7]-,:[#6]-,:1=,:[#7]-,:[#7]-,:2-[#1] <regId=thio_urea_K(2)>
201 [#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)>
202 [#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)>
203 [#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 [#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)>
249 [#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)>
250 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)>
251 [#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] [#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)>
252 [#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)>
253 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)>
254 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 c1(c-2c(c(n1-[#6](-[#8])=[#8])-[#6](-[#1])-[#1])-[#16]-[#6](-[#1])(-[#1])-[#16]-2)-[#6](-[#1])-[#1] <regId=pyrrole_J(1)>
277 s1ccnc1-c2c(n(nc2-[#1])-[#1])-[#7](-[#1])-[#1] <regId=pyrazole_amino_B(1)>
278 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)>
279 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] 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)>
280 [!#1]:[#6]-[#6](=[#16])-[#7](-[#1])-[#7](-[#1])-[#6]:[!#1] <regId=thio_amide_F(1)>
281 [#6]-1(=[#8])-[#6](-[#6](-[#6]#[#7])=[#6](-[#1])-[#7])-[#6](-[#7])-[#6]=[#6]-1 <regId=ene_one_C(1)>
282 c2(c-1n(-[#6](-[#6]=[#6]-[#7]-1)=[#8])nc2-c3cccn3)-[#6]#[#7] c2(c-,:1n(-,:[#6](-,:[#6]=,:[#6]-,:[#7]-,:1)=[#8])nc2-c3cccn3)-[#6]#[#7] <regId=het_65_H(1)>
283 [#8]=[#6]-1-[#6](=[#7]-[#7]-[#6]-[#6]-1)-[#6]#[#7] <regId=cyano_imine_D(1)>
284 c:2(:c:1:c:c:c:c:c:1:n:n:c:2)-[#6](-[#6]:[#6])-[#6]#[#7] <regId=cyano_misc_A(1)>
285 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 [#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)>
293 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)>
294 [#7](-[#1])(-[#6]:[#6])-c:1:c(-[#6](=[#8])-[#8]-[#1]):c:c:c(:n:1)-,:[#6]:[#6] <regId=anthranil_acid_J(1)>
295 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] 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)>
296 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)>
297 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)>
298 [#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 [#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)>
370 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)>
371 [#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)>
372 [#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] [#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)>
373 [#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)>
374 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)>
375 [#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 [#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)>
408 [#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)>
409 [#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)>
410 [#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])] [#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)>
411 n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6;X4])-[#1])-[#6;X4] <regId=pyrrole_A(118)>
412 c:1:c:c(:c(:c:c:1)-[#8]-[#1])-[#8]-[#1] <regId=catechol_A(92)>
413 [#6]-1(=[#6])-[#6](-[#7]=[#6]-[#16]-1)=[#8] <regId=ene_five_het_B(90)>
436 [#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)>
437 [#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]),$([#6](-[#1])(-[#1])-[#6](-[#1])-[#8]-[#1])])-[#1])-[#1] <regId=hzone_anil_di_alk(35)>
438 [#7]-1-[#6](=[#16])-[#16]-[#6;X4]-[#6]-1=[#8] <regId=rhod_sat_A(33)>
439 [#7](-[#1])-[#7]=[#6]-[#6;!H0,$([#6]-[#6])]=[#6](-[#6])-!@[$([#7]),$([#8]-[#1])] [#7](-[#1])-[#7]=[#6]-[#6;!H0,$(*(-[#6])-[#6])]=[#6](-[#6])-!@[$([#7]),$([#8]-[#1])] <regId=hzone_enamin(30)>
440 n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6]:[#6])-[#1])-[#6;X4] <regId=pyrrole_B(29)>
441 s1ccc(c1)-[#8]-[#1] <regId=thiophene_hydroxy(28)>
442 [#6]-,:1(=,:[#6](-,:[#6](=[#8])-,:[#7]-,:[#6](=,:[#7]-,:1)-,:[!#6&!#1])-[#6]#[#7])-[#6] <regId=cyano_pyridone_B(27)>
466 c:1:c:c(:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1] <regId=hzone_phenol_A(479)>
467 [#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])](:c:1))-[#7])-[#1] <regId=anil_di_alk_A(478)>
468 [n;!H0,$(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)>
469 [!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1 [!#6&!#1]=[#6]1[#6]=,:[#6][#6](=[!#6&!#1])[#6]=,:[#6]1 <regId=quinone_A(370)>
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