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Copy pathPAINS_FilterFamilyA.sieve
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PAINS_FilterFamilyA.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 A (Freq_Hit_5_morethan150.hits) #
# DOI: 10.1021/jm901137j #
# Tested on sieve v3.0.0 #
#*************************************************************************************#
FRAGMENT regId=ene_six_het_A(483) [#6]-1(-[#6](~[!#6&!#1]~[#6]-[!#6&!#1]-[#6]-1=[!#6&!#1])~[!#6&!#1])=[#6;!R] 0 0
FRAGMENT regId=hzone_phenol_A(479) c:1:c:c(:c(:c:c:1)-[#6]=[#7]-[#7])-[O;H1] 0 0
FRAGMENT regId=anil_di_alk_A(478) [C;H2]N([C;H2])c1cc([$([H]),$([C;H2]),$([O][C;H2][C;H2])])c(N)c([H])c1 0 0
FRAGMENT regId=indol_3yl_alk(461) n:1(c(c(c:2:c:1:c:c:c:c:2-[H])-[C;D4]-[H])-[$([C;H2]),$([C]=,:[!C]),$([C;H1][N]),$([C;H1]([C;H2])[N;H1][C;H2]),$([C;H1]([C;H2])[C;H2][N;H1][C;H2])])-[$([H]),$([C;H2])] 0 0
FRAGMENT regId=quinone_A(370) [!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1 0 0
FRAGMENT regId=azo_A(324) [#7;!R]=[#7] 0 0
FRAGMENT regId=imine_one_A(321) [#6]-[#6](=[!#6&!#1;!R])-[#6](=[!#6&!#1;!R])-[$([#6]),$([#16](=[#8])=[#8])] 0 0
FRAGMENT regId=mannich_A(296) [#7]-[C;X4]-c1ccccc1-[O;H1] 0 0
FRAGMENT regId=anil_di_alk_B(251) c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6]=[#6] 0 0
FRAGMENT regId=anil_di_alk_C(246) c:1:c:c(:c:c:c:1-[#8]-[#6;X4])-[#7](-[#6;X4])-[$([#1]),$([#6;X4])] 0 0
FRAGMENT regId=ene_rhod_A(235) [#7]-1-[#6](=[#16])-[#16]-[#6](=[#6])-[#6]-1=[#8] 0 0
FRAGMENT regId=hzone_phenol_B(215) c:1(:c:c:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1] 0 0
FRAGMENT regId=ene_five_hetA1(201A) [#6]-1(=[#6])-[#6]=[#7]-[#7,#8,#16]-[#6]-1=[#8] 0 0
FRAGMENT regId=ene_five_het_A(201) [#6]-1(=[#6])-[#6]=[#7]-[!#6&!#1]-[#6]-1=[#8] 0 0
FRAGMENT 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]),$([#7]-[#6;X4])] 0 0
FRAGMENT regId=imine_one_isatin(189) [#8]=[#6]-2-[#6](=!@[#7]-[#7])-c:1:c:c:c:c:c:1-[#7]-2 0 0
FRAGMENT regId=anil_di_alk_E(186) [#6](-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[$([#1]),$([#6](-[#1])-[#1])])-[#6](-[#1])-[$([#1]),$([#6]-[#1])])-[#1])-[#1] 0 0