Spaces:
Sleeping
Sleeping
| "alert_name","smarts" | |
| "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" | |
| "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" | |
| "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" | |
| "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" | |
| "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;!$(c-N)]1" | |
| "2halo_pyridine_5EWG","[#7;R1]1[#6;!$(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);!$(c-N)]1" | |
| "2halo_pyrimidine_5EWG","[#7;R1]1[#6]([F,Cl,Br,I])[#7][#6][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]1" | |
| "3halo_pyridazine_2EWG","[#7;R1]1[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]([F,Cl,Br,I])[#6][#6][#7]1" | |
| "3halo_pyridazine_4EWG","[#7;R1]1[#6][#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6][#7]1" | |
| "4_pyridone_3_5_EWG","[#7,#8,#16]1~[#6;H]~[#6]([$(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-]),$(C=O)])~[#6;H]1" | |
| "4halo_pyridine_3EWG","[#7;R1]1[#6;!$(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);!$(c-N)]1" | |
| "4halo_pyrimidine_2_6EWG","[#7]1[#6]([$(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-]),$(C=O)])" | |
| "4halo_pyrimidine_5EWG","[#7]1[#6][#7;R1][#6]([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[#6]1" | |
| "CH2_S#O_3_ring","[CH2]1[O,S]C1" | |
| "HOBT_ester","O=C(-[!N])O[$(nnn),$([#7]-[#7]=[#7])]" | |
| "NO_phosphonate","P(=O)ON" | |
| "acrylate","[CH2]=[C;!$(C-N);!$(C-O)]C(=O)" | |
| "activated_4mem_ring","[#6]1~[$(C(=O)),$(S(=O))]~[O,S,N]~[$(C(=O)),$(S(=O))]1" | |
| "activated_S#O_3_ring","C1~[O,S]~[C,N,O,S]1[a,N,O,S]" | |
| "activated_acetylene","[$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))]C#[C;!$(C-N);!$(C-n)]" | |
| "activated_diazo","[N;!R]([$(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-]),$(C(=O))])" | |
| "activated_vinyl_ester","O=COC=[$(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))]" | |
| "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)));!$(C(N))]" | |
| "acyclic_imide","[C,c][C;!R](=O)[N;!R][C;!R](=O)[C,c]" | |
| "acyl_123_triazole","[#7;R1]1~[#7;R1]~[#7;R1](-C(=O))~[#6]~[#6]1" | |
| "acyl_134_triazole","[#7]1~[#7]~[#6]~[#7](-C(=O)[!N])~[#6]1" | |
| "acyl_activated_NO","O=C(-[!N])O[$([#7;+]),$(N(C=[O,S,N])(C=[O,S,N]))]" | |
| "acyl_cyanide","C(=O)-C#N" | |
| "acyl_imidazole","[C;!$(C-N)](=O)[#7]1[#6;H1,$([#6]([*;!R]))][#7][#6;H1,$([#6]([*;!R]))][#6;H1,$([#6]([*;!R]))]1" | |
| "acyl_pyrazole","[C;!$(C-N)](=O)[#7]1[#7][#6;H1,$([#6]([*;!R]))][#6;H1,$([#6]([*;!R]))][#6;H1,$([#6]([*;!R]))]1" | |
| "aldehyde","[C,c][C;H1](=O)" | |
| "alpha_dicarbonyl","C(=O)!@C(=O)" | |
| "alpha_halo_EWG","[$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-])]-[CH,CH2]-[Cl,Br,I,$(O(S(=O)(=O)))]" | |
| "alpha_halo_amine","[F,Cl,Br,I,$(O(S(=O)(=O)))]-[CH,CH2;!$(C(F)F)]-[N,n]" | |
| "alpha_halo_carbonyl","C(=O)([CH,CH2][Cl,Br,I,$(O(S(=O)(=O)))])" | |
| "alpha_halo_heteroatom","[N,n,O,S;!$(S(=O)(=O))]-[CH,CH2;!$(C(F)F)][F,Cl,Br,I,$(O(S(=O)(=O)))]" | |
| "alpha_halo_heteroatom_tert","[N,n,O,S;!$(S(=O)(=O))]-C([Cl,Br,I,$(O(S(=O)(=O)))])(C)(C)" | |
| "anhydride","[$(C(=O)),$(C(=S))]-[O,S]-[$(C(=O)),$(C(=S)),$(C(=[N;!R])),$(C(=N(-[C;X4])))]" | |
| "aryl_phosphonate","P(=O)-[O;!R]-a" | |
| "aryl_thiocarbonyl","a-[S;X2;!R]-[C;!R](=O)" | |
| "azide","[$(N#[N+]-[N-]),$([N-]=[N+]=N)]" | |
| "aziridine_diazirine","[C,N]1~[C,N]~N~1" | |
| "azo_amino","[N]=[N;!R]-[N]" | |
| "azo_aryl","c[N;!R;!+]=[N;!R;!+]-c" | |
| "azo_filter1","[N;!R]=[N;!R]-[N]=[*]" | |
| "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)]" | |
| "azo_filter3","[N;!R]-[N;!R]-[N;!R]" | |
| "azo_filter4","a-N=N-[N;H2]" | |
| "bad_boron","[B-,BH2,BH3,$(B(F)(F))]" | |
| "bad_cations","[C+,F+,Cl+,Br+,I+,Se+]" | |
| "benzidine_like","c([N;!+])1ccc(c2ccc([N;!+])cc2)cc1" | |
| "beta_lactone","[#6,#15,#16]1(=O)~[#6]~[#6]~[#8,#16]1" | |
| "betalactam","C1(=O)~[#6]~[#6]N1" | |
| "betalactam_EWG","C1(=O)~[#6]~[#6]N1([$(S(=O)(=O)[C,c,O&D2]),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)[C,c,O&D2])])" | |
| "bis_activated_aryl_ester","O=[C,S]Oc1aaa([$(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),$(C(=O)N)])1" | |
| "bis_keto_olefin","CC(=O)[$([C&H1]),$(C-F),$(C-Cl),$(C-Br),$(C-I)]=[$([C&H1]),$(C-F),$(C-Cl),$(C-Br),$(C-I)]C(=O)C" | |
| "boron_warhead","[C,c]~[#5]" | |
| "branched_polycyclic_aromatic","a1(a2aa(a3aaaaa3)aa(a4aaaaa4)a2)aaaaa1" | |
| "carbodiimide_iso#thio#cyanate","N=C=[N,O,S]" | |
| "carbonyl_halide","O=C[F,Cl,Br,I]" | |
| "contains_metal","[$([Ru]),$([Rh]),$([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]),$([Y]),$([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])]" | |
| "crown_ether","[$([O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18]),$([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]),$([O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][CH,CH2;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18][O,S,#7;R1;r9,r10,r11,r12,r13,r14,r15,r16,r17,r18])]" | |
| "cyano_phosphonate","P(O[A,a])(O[A,a])(=O)C#N" | |
| "cyanohydrin","[C;X4](-[OH,NH1,NH2,SH])(-C#N)" | |
| "diamino_sulfide","[N,n]~[S;!R;D2]~[N,n]" | |
| "diazo_carbonyl","[$(N=N=C~C=O),$(N#N-C~C=O)]" | |
| "diazonium","a[N+]#N" | |
| "dicarbonyl_sulfonamide","[$(N(-C(=O))(-C(=O))(-S(=O))),$(n([#6](=O))([#6](=O))([#16](=O)))]" | |
| "disulfide_acyclic","[S;!R;X2]-[S;!R;X2]" | |
| "disulfonyliminoquinone","S(=O)(=O)N=C1C=CC(=NS(=O)(=O))C=C1" | |
| "double_trouble_warhead","NC(C[S;D1])C([N;H1]([O;D1]))=O" | |
| "flavanoid","O=C2CC(a3aaaaa3)Oa1aaaaa12" | |
| "four_nitriles","C#N.C#N.C#N.C#N" | |
| "gte_10_carbon_sb_chain","[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]" | |
| "gte_2_N_quats","[N,n;H0;+;!$(N~O);!$(n~O)].[N,n;H0;+;!$(N~O);!$(n~O)]" | |
| "gte_2_free_phos","P([O;D1])=O.P([O;D1])=O" | |
| "gte_2_sulfonic_acid","[C,c]S(=O)(=O)[O;D1].[C,c]S(=O)(=O)[O;D1]" | |
| "gte_3_COOH","C(=O)[O;D1].C(=O)[O;D1].C(=O)[O;D1]" | |
| "gte_3_iodine","[#53].[#53].[#53]" | |
| "gte_4_basic_N","[N;!$(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));!$(N-c)]" | |
| "gte_4_nitro","[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)]" | |
| "gte_5_phenolic_OH","a[O;D1].a[O;D1].a[O;D1].a[O;D1].a[O;D1]" | |
| "gte_7_aliphatic_OH","C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1]" | |
| "gte_7_total_hal","[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I]" | |
| "gte_8_CF2_or_CH2","[CH2,$(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,$(C(F)F);R0]" | |
| "halo_5heterocycle_bis_EWG","[#7,#8,#16]1[#6]([$(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-]),$(C(=O))])[#7][#6]1([Cl,Br,I])" | |
| "halo_acrylate","[$([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))),$(C(c)(C(=O)))])" | |
| "halo_imino","C(=[#7])([Cl,Br,I,$(O(S(=O)(=O)))])" | |
| "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-]),$(C=O)])" | |
| "halo_phenolic_carbonyl","C(=O)Oc1c([Cl,F])[cH1,$(c[F,Cl])]c([F,Cl])[cH1,$(c[F,Cl])]c1([F,Cl])" | |
| "halo_phenolic_sulfonyl","S(=O)Oc1c([Cl,F])[cH1,$(c[F,Cl])]c([F,Cl])[cH1,$(c[F,Cl])]c1([F,Cl])" | |
| "halogen_heteroatom","[!C;!c;!H][F,Cl,Br,I]" | |
| "hetero_silyl","[Si]~[!#6]" | |
| "hydrazine","[N;X3;!$(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));!$(N-C(=N))]" | |
| "hydrazothiourea","[N;!R]=NC(=S)N" | |
| "hydroxamate_warhead","C([N;H1]([O;D1]))=O" | |
| "hyperval_sulfur","[$([#16&D3]),$([#16&D4])]=,:[#6]" | |
| "isonitrile","[N+]#[C-]" | |
| "keto_def_heterocycle","[$(c([C;!R;!$(C-[N,O,S]);!$(C-[H])](=O))1naaaa1),$(c([C;!R;!$(C-[N,O,S]);!$(C-[H])](=O))1naa[n,s,o]1)]" | |
| "linear_polycyclic_aromatic_I","[$(a12aaaaa1aa3a(aa(aaaa4)a4a3)a2),$(a12aaaaa1aa3a(aaa4a3aaaa4)a2),$(a12aaaaa1a(aa5)a3a(aaa4a3a5aaa4)a2)]" | |
| "linear_polycyclic_aromatic_II","[$(a12aaaa4a1a3a(aaaa3aa4)aa2),$(a12aaaaa1a3a(aaa4a3aaaa4)aa2),$(a1(a(aaaa4)a4a3a2aaaa3)a2aaaa1)]" | |
| "maleimide_etc","[$([C;H1]),$(C(-[F,Cl,Br,I]))]1=[$([C;H1]),$(C(-[F,Cl,Br,I]))]C(=O)[N,O,S]C(=O)1" | |
| "meldrums_acid_deriv","O=C1OC(C)(C)OC(C1)=O" | |
| "monofluoroacetate","[C;H2](F)C(=O)[O,N,S]" | |
| "nitrone","[C;!R]=[N+][O;D1]" | |
| "nitrosamine","N-[N;X2](=O)" | |
| "non_ring_CH2O_acetal","[O,N,S;!$(S~O)]!@[CH2]!@[O,S,N;!$(S~O)]" | |
| "non_ring_acetal","[O,N,S;!$(S~O)]!@[C;H1;X4]!@[O,N,S;!$(S~O)]" | |
| "non_ring_ketal","[O,N,S;!$(S~O)]!@[C;H0;X4](!@[O,N,S;!$(S~O)])(C)" | |
| "ortho_hydroiminoquinone","c1c([N;D1])c([N;D1])c[cH1][cH1]1" | |
| "ortho_hydroquinone","a1c([O,S;D1])c([O,S;D1])a[cH1][cH1]1" | |
| "ortho_nitrophenyl_carbonyl","[#6]1(-O-[C;!R](=[O,N;!R]))[#6]([$(N(=O)(=O)),$([N+](=O)[O-])])[#6][#6][#6][#6]1" | |
| "ortho_quinone","[CH1,$(C(-[Cl,Br,I]))]1=CC(=[O,N,S;!R])C(=[O,N,S])C=[CH1,$(C(-[Cl,Br,I]))]1" | |
| "oxaziridine","C1~[O,S]~N1" | |
| "oxime","[$(C=N[O;D1]);!$(C=[N+])][#6][#6]" | |
| "oxonium","[o+,O+]" | |
| "para_hydroiminoquinone","a1[cH1]c([N;D1])[cH1]ac([N;D1])1" | |
| "para_hydroquinone","a1[cH1]c([O,S;D1])[cH1]ac([O,S;D1])1" | |
| "para_nitrophenyl_ester","[#6]1(-O(-[C;!R](-[!N])(=[O,N;!R])))[#6][#6][#6]([$(N(=O)(=O)),$([N+](=O)[O-])])[#6][#6]1" | |
| "para_quinone","[CH1,$(C(-[Cl,Br,I]))]1=[CH1,$(C(-[Cl,Br,I]))]C(=[O,N,S])[CH1,$(C(-[Cl,Br,I]))]=[CH1,$(C(-[Cl,Br,I]))]C1(=[O,N,S])" | |
| "paraquat_like","[#6]1[#6][#6]([#6]2[#6][#6][#7;+][#6][#6]2)[#6][#6][#7;+]1" | |
| "pentafluorophenylester","C(=O)Oc1c(F)c(F)c(F)c(F)c1(F)" | |
| "perchloro_cp","C1(Cl)(Cl)C(Cl)C(Cl)=C(Cl)C1(Cl)" | |
| "perhalo_dicarbonyl_phenyl","c1(C=O)c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c1(C=O)" | |
| "perhalo_phenyl","c1c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c1([Br,Cl,I])" | |
| "peroxide","[#8]~[#8]" | |
| "phenolate_bis_EWG","O=[C,S]Oc1aaa([$(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),$(C(=O)N)])1" | |
| "phos_serine_warhead","NC(COP(O)(O)=O)C(O)=O" | |
| "phos_threonine_warhead","NC(C(C)OP(O)(O)=O)C(O)=O" | |
| "phos_tyrosine_warhead","NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O" | |
| "phosphite","[c,C]-[P;v3]" | |
| "phosphonium","[#15;+]~[!O]" | |
| "phosphorane","C=P" | |
| "phosphorous_nitrogen_bond","[#15]~[N,n]" | |
| "phosphorus_phosphorus_bond","P~P" | |
| "phosphorus_sulfur_bond","P~S" | |
| "polyene","C=[C;!R][C;!R]=[C;!R][C;!R]=[C;!R]" | |
| "polyhalo_phenol_a","c1c([O;D1])c(-[Cl,Br,I])c(-[Cl,Br,I])cc1.c1c([O;D1])c(-[Cl,Br,I])c(-[Cl,Br,I])cc1" | |
| "polyhalo_phenol_b","c1c([O;D1])c(-[Cl,Br,I])cc(-[Cl,Br,I])c1.c1c([O;D1])c(-[Cl,Br,I])cc(-[Cl,Br,I])c1" | |
| "polyhalo_phenol_c","c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1.c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1" | |
| "polyhalo_phenol_d","c(-[Cl,Br,I])1c([O;D1])c(-[Cl,Br,I])ccc1.c(-[Cl,Br,I])1c([O;D1])c(-[Cl,Br,I])ccc1" | |
| "polyhalo_phenol_e","c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1.c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1" | |
| "polysulfide","[S;D2]-[S;D2]-[S;D2]" | |
| "porphyrin","[#6;r16,r17,r18]~[#6]1~[#6]~[#6]~[#6](~[#6])~[#7]1" | |
| "primary_halide_sulfate","[CH2][Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))]" | |
| "quat_N_N","[N,n;R;+]!@[N,n]" | |
| "quat_N_acyl","[N,n;+]!@C(=O)" | |
| "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])" | |
| "rhodanine","C(=C)1SC(=S)NC(=O)1" | |
| "secondary_halide_sulfate","[CH;!$(C=C)][Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))]" | |
| "sulf_D2_nitrogen","[S;D2](-[N;!$(N(=C));!$(N(-S(=O)(=O)));!$(N(-C(=O)))])" | |
| "sulf_D2_oxygen_D2","[S;D2][O;D2]" | |
| "sulf_D3_nitrogen","[S;D3](-N)(-[c,C])(-[c,C])" | |
| "sulfite_sulfate_ester","[C,c]OS(=O)O[C,c]" | |
| "sulfonium","[S+;X3;$(S-C);!$(S-[O;D1])]" | |
| "sulfonyl_anhydride","[$(C(=O)),$(S(=O)(=O))][O,S](S(=O)(=O))" | |
| "sulfonyl_halide","S(=O)(=O)[F,Cl,Br,I]" | |
| "sulfonyl_heteroatom","[!#6;!#1;!#11;!#19]O(S(=O)(=O)(-[C,c]))" | |
| "sulphonyl_cyanide","S(=O)(=O)C#N" | |
| "tertiary_halide_sulfate","[C;X4](-[Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))])(-[c,C])(-[c,C])(-[c,C])" | |
| "thio_hydroxamate","[S;D2]([$(N(=C)),$(N(-S(=O)(=O))),$(N(-C(=O)))])" | |
| "thio_xanthate","[S;!R]-[C;!R](=[S;!R])(-[S;!R])" | |
| "thiocarbonate","SC(=O)[O,S]" | |
| "thioester","[S;!R;H0]C(=[S,O;!R])([!O;!S;!N])" | |
| "thiol_warhead","NC(C[S;D1])C(O)=O" | |
| "thiopyrylium","c1[S,s;+]cccc1" | |
| "thiosulfoxide","[C,c][S;X3](~O)-S" | |
| "triamide","[$(N(-C(=O))(-C(=O))(-C(=O))),$(n([#6](=O))([#6](=O))([#6](=O)))]" | |
| "triaryl_phosphine_oxide","P(=O)(a)(a)(a)" | |
| "trichloromethyl_ketone","[$(C(=O));!$(C-N);!$(C-O);!$(C-S)]C(Cl)(Cl)(Cl)" | |
| "triflate","OS(=O)(=O)(C(F)(F)(F))" | |
| "trifluoroacetate_ester","C(F)(F)(F)C(=O)O" | |
| "trifluoroacetate_thioester","C(F)(F)(F)C(=O)S" | |
| "trifluoromethyl_ketone","[$(C(=O));!$(C-N);!$(C-O);!$(C-S)]C(F)(F)(F)" | |
| "trihalovinyl_heteroatom","C(-[Cl,Br,I])(-[Cl,Br,I])=C(-[Cl,Br,I])(-[N,O,S])" | |
| "trinitro_aromatic","[$(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-])]))]" | |
| "trinitromethane_derivative","C([$([N+](=O)[O-]),$(N(=O)=O)])([$([N+](=O)[O-]),$(N(=O)=O)])([$([N+](=O)[O-]),$(N(=O)=O)])" | |
| "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)]" | |
| "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-]),$(C(=O))])" | |
| "vinyl_carbonyl_EWG","[C;!R]([$(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])])" | |