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update another PAINS

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Greg Landrum
2015-08-04 09:39:21 +02:00
parent 624ea90b9e
commit b11f2e47a0
1 changed files with 1 additions and 1 deletions
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Data/Pains/wehi_pains.csv
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@@ -14,7 +14,7 @@
"[#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]),$(c-[#7](-[#1,$([#6;X4])])-[#1,$([#6;X4])])](:c:3-[#1]))-[#1])-[#7](-[#1,$([#6;X4])])-[#1,$([#6;X4])]","<regId=het_thio_676_A(10)>"
"c:1:c:c-2:c(:c:c:1)-[#6]-[#6](-c:3:c(-[#16]-2):c(:c(-[#1]):[c;!H0,$(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;X4]),$([#7](-[#6;X4])-[#6;X4])]","<regId=het_thio_676_A(10)>"
"[#6]-1(=[#8])-[#6](=[#6](-[#1])-[$([#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)>"
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