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Copy pathPAINS_FilterFamilyB.sieve
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PAINS_FilterFamilyB.sieve
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#*************************************************************************************#
# #
# Sieve definitions derived from the PAINS #
# Created by www.macinchem.org based on http://blog.rguha.net/?p=850 #
# New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) #
# from Screening Libraries and for Their Exclusion in Bioassays #
# FILTER FAMILY B ((Freq_Hit_5_lessthan150.hits) #
# DOI: 10.1021/jm901137j #
# Tested on sieve v3.0.0 #
#*************************************************************************************#
FRAGMENT regId=thiaz_ene_A(128) [#6]-1(=[#6](-[$([#1]),$([#6](-[#1])-[#1]),$([#6]=[#8])])-[#16]-[#6](-[#7]-1-[$([#1]),$([#6]-[#1]),$([#6]:[#6])])=[#7;!R])-[$([#6](-[#1])-[#1]),$([#6]:[#6])] 0 0
FRAGMENT regId=pyrrole_A(118) n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6;X4])-[#1])-[#6;X4] 0 0
FRAGMENT regId=catechol_A(92) c:1:c:c(:c(:c:c:1)-[#8;H1])-[#8;H1] 0 0
FRAGMENT regId=ene_five_het_B(90) [#6]-1(=[#6])-[#6](-[#7]=[#6]-[#16]-1)=[#8] 0 0
FRAGMENT regId=imine_one_fives(89) [#6]-1=[!#1]-[!#6&!#1]-[#6](-[#6]-1=[!#6&!#1;!R])=[#8] 0 0
FRAGMENT regId=ene_five_het_C(85) [#6]-1(-[#6](-[#6]=[#6]-[!#6&!#1]-1)=[#6])=[!#6&!#1] 0 0
FRAGMENT regId=hzone_pipzn(79) CN1[C;H2][C;H2]N(N=[C;H1][#6]=,:[#6])[C;H2][C;H2]1 0 0
FRAGMENT regId=keto_keto_beta_A(68) c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6;X4]-[#6]-2=[#8] 0 0
FRAGMENT regId=hzone_pyrrol(64) Cn1cccc1C=NN 0 0
FRAGMENT regId=ene_one_ene_A(57) [#6]=!@[#6](-[!#1])-@[#6](=!@[!#6&!#1])-@[#6](=!@[#6])-[!#1] 0 0
FRAGMENT regId=cyano_ene_amine_A(56) N#CC=C(N)C(C#N)C#N 0 0
FRAGMENT regId=ene_five_one_A(55) c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6](=[#6])-[#6]-2=[#8] 0 0
FRAGMENT regId=cyano_pyridone_A(54) N#Cc1ccc[#7;H1]c1=S 0 0
FRAGMENT regId=anil_alk_ene(51) c:1:c:c-2:c(:c:c:1)-[#6]-3-[#6](-[#6]-[#7]-2)-[#6]-[#6]=[#6]-3 0 0
FRAGMENT regId=amino_acridine_A(46) c:1:c:2:c(:c:c:c:1):n:c:3:c(:c:2-[#7]):c:c:c:c:3 0 0
FRAGMENT regId=ene_five_het_D(46) [#6]-1(=[#6])-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8] 0 0
FRAGMENT regId=thiophene_amino_Aa(45) [H]N([H])c1sc([!#1])c([!#1])c1C=O 0 0
FRAGMENT regId=ene_five_het_E(44) [#7]-[#6]=!@[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[!#6&!#1]-2 0 0
FRAGMENT regId=sulfonamide_A(43) NS(=O)(=O)c1cc([F,Cl,Br,I])cc([F,Cl,Br,I])c1O 0 0
FRAGMENT regId=thio_ketone(43) [#6]-[#6](=[#16])-[#6] 0 0
FRAGMENT regId=sulfonamide_B(41) [H]N(c1ccc([O;H1])cc1)S(=O)=O 0 0
FRAGMENT regId=anil_no_alk(40) c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[$([#8]),$([#7]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#7](-[#1])-[#1] 0 0
FRAGMENT regId=thiophene_amino_Ab(40) [$([#1]),$([#6](-[#1])-[#1]),$([#6]:[#6])]-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#16]:[#6]:[#6]:[#6]:1)] 0 0
FRAGMENT regId=het_pyridiniums_A(39) [H]c1c([$([N]),$([H])])ccc2ccc[n+]([$([O;X1]),$([C;H3]),$([#6][#6]:[#6]),$([#6][#6][#8]),$([#6][#6](C)=[#8]),$([#6][#6](N)=[#8]),$([#6][#6][#6])])c12 0 0
FRAGMENT regId="anthranil_one_A(38) CC(=O)c1ccccc1[#7;H1][!$([#6]=[#8])] 0 0
FRAGMENT regId=cyano_imine_A(37) [#7;H1][#7]=[#6](-[#6]#[#7])-[#6]=[!#6&!#1;!R] 0 0
FRAGMENT regId=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 0
FRAGMENT regId=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]),$([#6](-[#1])(-[#1])-[#6](-[#1])-[#8]-[#1])])-[#1])-[#1] 0 0
FRAGMENT regId=rhod_sat_A(33) [#7]-1-[#6](=[#16])-[#16]-[#6;X4]-[#6]-1=[#8] 0 0
FRAGMENT regId=hzone_enamin(30) [#7][#7]=[#6][#6](-[$([#1]),$([#6])])=[#6]([#6])-!@[$([#7]),$([#8])] 0 0
FRAGMENT regId=pyrrole_B(29) [#6;X4]c1ccc([#6]:[#6])n1c2ccccc2 0 0
FRAGMENT regId=thiophene_hydroxy(28) s1ccc(c1)-[#8;H1] 0 0
FRAGMENT regId=cyano_pyridone_B(27) [!#6][#6]1=,:[#7][#6]([#6])=,:[#6](C#N)[#6](=O)[#7]1 0 0
FRAGMENT regId=imine_one_sixes(27) [#6]-1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])=[#7] 0 0
FRAGMENT regId=dyes5A(27) [#6]=,:[#6]:[#7]([#6])~[#6]:[#6]=,:[#6][#6]~[#6]:[#7] 0 0
FRAGMENT regId=naphth_amino_A(25) c1cc2cccc3[#7][#6]=,:[#7]c(c1)c23 0 0
FRAGMENT regId=naphth_amino_B(25) [C;X4]1[N;H1]c3cccc2cccc([N;H1]1)c23 0 0
FRAGMENT regId=ene_one_ester(24) [#6]-[#8]-[#6](=[#8])-[#6](-[#7][#6])=[#6]-[#6](-[#6])=[#8] 0 0
FRAGMENT regId=thio_dibenzo(23) S=[#6]1[#6]=,:[#6][!#6,!#6][#6]=,:[#6]1 0 0
FRAGMENT regId=cyano_cyano_A(23) [#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[$([#6]#[#7]),$([#6]=[#7])])-[#6]#[#7] 0 0
FRAGMENT regId=hzone_acyl_naphthol(22) [H]c2c([H])c([H])c1c([H])c(C(=O)NN=C)c(O)c([H])c1c2[H] 0 0
FRAGMENT regId=het_65_A(21) O=Cc1cnn2c([#8;H1])ccnc12 0 0
FRAGMENT regId=imidazole_A(19) n:1:c(:n(:c(:c:1-c:2:c:c:c:c:c:2)-c:3:c:c:c:c:c:3)-[#1])-[#6]:[!#1] 0 0
FRAGMENT regId=ene_cyano_A(19) [#6](-[#6]#[#7])(-[#6]#[#7])=[#6]-c:1:c:c:c:c:c:1 0 0
FRAGMENT regId=anthranil_acid_A(19) C=NNc1ccccc1C(=O)[#8;H1] 0 0
FRAGMENT regId=dyes3A(19) [#6]-,:[#6]:[#7+]=,:[#6][#6]=[#6][#7][#6;X4] 0 0
FRAGMENT regId=dhp_bis_amino_CN(19) [#6]=,:[#6]C1C(C#N)=C(N)SC(N)=C1C#N 0 0
FRAGMENT regId=het_6_tetrazine(18) [#7]~[#6]:1:[#7]:[#7]:[#6](:[$([#7]),$([#6]-[#1]),$([#6]-[#7]-[#1])]:[$([#7]),$([#6]-[#7])]:1)-[$([#7]-[#1]),$([#8]-[#6](-[#1])-[#1])] 0 0
FRAGMENT regId=ene_one_hal(17) [#6]-[#6]=[#6](-[F,Cl,Br,I])-[#6](=[#8])-[#6] 0 0
FRAGMENT regId=cyano_imine_B(17) N#CC(C#N)=NNc1ccccc1 0 0
FRAGMENT regId=thiaz_ene_B(17) [#6]NC(=O)-!@[#6]1=,:[#6]([$([N]),$(NC(=O)[#6]:[#6])])[#7]([$([#6;H2]-[#6;H1]=[#6;H2]),$([#6]=,:[#6])])[#6](=S)[#16]1 0 0
FRAGMENT regId=ene_rhod_B(16) [H]C([$([#6]-[#35]),$([#6]:[#6](-[#1]):[#6](-[F,Cl,Br,I]):[#6]:[#6]-[F,Cl,Br,I]),$([#6]:[#6](-[#1]):[#6](-[#1]):[#6]-[#16]-[#6](-[#1])-[#1]),$([#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-[#8]-[#6;H2]),$([#6]:1:[#6](-[#6;H2]):[#7](-[#6;H2]):[#6](-[#6;H2]):[#6]:1)])=C1SC(=O)[N]C1=O 0 0
FRAGMENT regId=thio_carbonate_A(15) [#7,#8]c2ccc1oc(=[#8,#16])sc1c2 0 0
FRAGMENT regId=anil_di_alk_furan_A(15) [#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-c:1:c(:c(:c(:o:1)-[#6]=[#7]-[#7](-[#1])-[#6]=[!#6&!#1])-[#1])-[#1] 0 0
FRAGMENT regId=ene_five_het_F(15) O=[#6]2[#6](=!@[#6]c1ccccc1)Sc3ccccc23 0 0