data/filters/mlsmr.csv

"alert_name","smarts"
"anhydride","C(=O)OC(=O)"
"pentafluorophenyl ester","C(=O)Oc1c(F)c(F)c(F)c(F)c1(F)"
"p-nitrophenyl ester","C(=O)Oc1ccc([N+]([O-])=O)cc1"
"any carbazide","O=*N=[N+]=[N-]"
"HOBT ester","C(=O)Onnn"
"aromatic azide","cN=[N+]=[N-]"
"imine2","[#6,#8,#16]-[CH1]=[NH1]"
"sulfonyl cyanide","S(=O)(=O)C#N"
"azocyanamide","[N;R0]=[N;R0]C#N"
"cyanohydrin","N#CC[OH]"
"acyl cyanide","N#CC(=O)"
"acid halide","[S,C](=[O,S])[F,Br,Cl,I]"
"chloramidine","[Cl]C([C&R0])=N"
"P/S halide","[P,S][F,Cl,Br,I]"
"quaternary","[C+,Cl+,I+,P+,S+]"
"unacceptable atoms","[!#6;!#7;!#8;!#16;!#1;!#3;!#9;!#11;!#12;!#15;!#17;!#19;!#20;!#30;!#35]"
"triacyloxime","C(=O)N(C(=O))OC(=O)"
"b-carbonyl quaternary nitrogen","C(=O)CC[N+,n+]"
"benzylic quaternary nitrogen","cC[N+]"
"phosphorane","C=P"
"Lawesson reagent derivatives","P(=S)(S)S"
"cyanophosphonate","P(OCC)(OCC)(=O)C#N"
"sulfonate","COS(=O)(=O)[C,c]"
"Heteroaryl sulfonate","a-S(=O)(=O)-O[$([a&!#6]),$(c[a&!#6]),$(cc[a&!#6]),$(ccc[a&!#6]),$(cccc[a&!#6]),$(ccccc[a&!#6])]"
"sulfate ester","COS(=O)O[C,c]"
"triflate","OS(=O)(=O)C(F)(F)F"
"polyacidic","[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH]"
"Sulfonic acid","[OH]-S(=O)(=O)-*"
"thiol","[SH]"
"benzhydrol","[OH1]-C(-c1ccccc1)c2ccccc2"
"dihydroxybenzene","[OH1]c1ccc([OH1])cc1"
"2,3,4trihydroxyphenyl","c([OH])c([OH])c([OH])"
"2,4,5trihydroxyphenyl","c([OH])c([OH])cc([OH])"
"allene","*=C=*"
"Azide","N=N=N"
"azoalkanal","[N;R0]=[N;R0]CC=O"
"hydrazothiourea","N=NC(=S)N"
"Azo","N=N"
"aldehyde","[#6]-[CH1]=O"
"hemiacetal","[#6]-O[CH1](-[#6])[OH1]"
"acetal","[#6]-O[CH1](-[#6])O-[#6]"
"Ketone","[#6]-C(=O)-[#6]"
"Ester","[#6]-C(=O)O-[#6]"
"imine 1","[#6,#8,#16]-C(=[NH1])[#6,#8,#16]"
"Imine 3","C=[NH]"
"thioketone","CC(=S)C"
"thioester","C[O,S;R0][C;R0](=S)"
"thionoester","COC(=S)C"
"thioamide","CC(=S)N"
"thiourea","NC(=S)N"
"nitroso","[N&D2](=O)"
"long chain hydrocarbon","[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0]"
"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]"
"Unbranched chain","[$([A&D2]),$([A&D1])]!@[A&D2]!@[A&D2]!@[A&D2]!@[A&D2]!@[$([A&D2]),$([A&D1])]"
"polyene","C=CC=CC=CC=C"
"Dye 25","acC=&!@Cca"
"isonitrile","[N+]#[C-]"
"thiocyanate","SC#N"
"cyanamide","N[CH2]C#N"
"Dye 16 (1)","c([N+](=O)[O-])"
"nitro aromatic 2+","a-[N+](=O)[O-].a-[N+](=O)[O-]"
"Dye 29","O=[N+](-[O-])-caac-[$(N(C)C),$([NH]C),$([NH2])]"
"Dye 1 (1)","c1cccc(C(=O)[C,c]([#7])=,:[C,c]([#7])C2(=O))c12"
"Dye 7","N=C1[#6]:,=[#6]C(=[C,N])[#6]:,=[#6]1"
"Dye 11","*=,:[#6]C([#6]=,:*)[#6]=,:*"
"Dye 9","[a]c-[*]=&!@[*]-&!@C(=O)-&!@c[a]"
"Dye 32","c1cccc2C(=O)C(C:,=*)C(=O)c12"
"Dye 6","c12cccc(C(=O)C(ca)C(=O)3)c2c3ccc1"
"Dye 22","NS(=O)(=O)c1cccc([#7])c1"
"Dye 2","OCccCO"
"Dye 26","c1ccccc1-n2nnnc2[CH2]*"
"alkyl halide","[Br,Cl,I][CX4,CH,CH2,CH3]"
"Perhalo_ketone","O=CC(-[F,Cl,Br,I])([F,Cl,Br,I])-[F,Cl,Br,I]"
"Beta halo carbonyl","O=CCC[F,Cl,Br,I]"
"4-halopyridine","[F,Cl,Br][c]1:[c,n]:[c,n]:[n]:[c,n]:[c,n]1"
"2-halopyridine","[F,Cl,Br][c]1:[c,n]:[c,n]:[c,n]:[c,n]:[n]1"
"Hetero_hetero","*[N,S,O]-&!@[N,S,O][#6]"
"peroxide","OO"
"disulfide","SS"
"hydrazine","[#6]-[NH]-[NH]-[#6]"
"acyl hydrazine","[N;R0][N;R0]C(=O)"
"vinyl michael acceptor1","[#6]-[CH1]=C-C(=O)[#6,#7,#8]"
"vinyl michael acceptor2","[CH2]=C-C(=O)[#6,#7,#8]"
"michael acceptor 5","N#CC(=C)C#N"
"Michael acceptor 6","[#6,#7]-&!@[#6](=&!@[CH])-&!@C(=O)-&!@[C,N,O,S]"
"alkynyl michael acceptor1","[#6]-C#CC(=O)[#6,#7,#8]"
"alkynyl michael acceptor2","[CH1]#CC(=O)-[#6,#7,#8]"
"nitroalkane","C[N+](=O)[O-]"
"crown ether","[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1]"
"nitrate","[#6]-O-[N+](=O)[O-]"
"Oxalyl","O=C-&!@C=O"
"Dipeptide","*-C(=O)-&!@[NH]-C-&!@C(=O)-&!@[NH]-*"
"quaternary nitroxy","C[N+](-[O-])(C)C"
"Triphenylphosphine","a-P(-a)-a"
"Phosphoric acid","[OH]-P(=O)(-O)-*"
"Phosphoric ester","COP(=O)(-*)O"
"di/triphosphate","P(=O)([OH])OP(=O)[OH]"
"tri phosphoric esters","[#6]OP(=O)(*)O[#6].[#6]OP(=O)(*)O[#6].[#6]OP(=O)(*)O[#6]"
"phosphoramide","NP(=O)(N)N"
"Phenalene","c1(c)c2c(c)cccc2ccc1"
"(poly(azo(anthracene))","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"
"(poly(azo(phenanthrene))","c12:[c,n]:[c,n]:[c,n]:[c,n]:c1:[c,n]:[c,n]:c3:[c,n]:[c,n]:[c,n]:[c,n]:c23"
"Dye 31","a1aaac2ac3acac4aaac(c34)c12"
"Dye 4","c12ccccc1C(=O)c3ccccc3C2=O"
"Dye 8","c12cccc(C(=O)N(-&!@C)C(=O)3)c2c3ccc1"
"epoxide, aziridine, thioepoxide","C1[O,S,N]C1"
"propiolactone","C1(=O)OCC1"
"b-lactam","N1CCC1=O"
"cycloheximide","O=C1CCCC(N1)=O"
"aromatic Sulfonic ester","[#6,#7]-S(=O)(=O)Oc"
"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)]"
"saponin","O1CCCCC1OC2CCC3CCCCC3C2"
"monensin","O1CCCCC1C2CCCO2"
"squalestatin","C12OCCC(O1)CC2"
"cyanidin","[OH]c1cc([OH])cc2=[O+]C(=C([OH])Cc21)c3cc([OH])c([OH])cc3"
"cytochalasin","O=C1NCC2CCCCC21"