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update another PAINS

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Greg Landrum
2015-08-03 14:50:14 +02:00
parent e1df480a71
commit 1044ba5326
1 changed files with 1 additions and 1 deletions
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Data/Pains/wehi_pains.csv
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@@ -464,7 +464,7 @@
"c:1(:c:c:c:c:c:1)-[#6](-[#1])=!@[#6]-3-[#6](=[#8])-c:2:c:c:c:c:c:2-[#16]-3","<regId=ene_five_het_F(15)>"
"[#6]-1(-[#6](~[!#6&!#1]~[#6]-[!#6&!#1]-[#6]-1=[!#6&!#1])~[!#6&!#1])=[#6;!R]-[#1]","<regId=ene_six_het_A(483)>"
"c:1:c:c(:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1]","<regId=hzone_phenol_A(479)>"
"[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c:c(:c(:c(:c:1)-[#1,$([#6](-[#1])-[#1]),$([#8]-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])])-[#7])-[#1]","<regId=anil_di_alk_A(478)>"
"[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])](:c:1))-[#7])-[#1]","<regId=anil_di_alk_A(478)>"
"[n;!H0,$(n-[#6;!H0;!H1])]:1(c(c(c:2:c:1:c:c:c:c:2-[#1])-[#6;X4]-[#1])-[$([#6](-[#1])-[#1]),$([#6]=,:[!#6&!#1]),$([#6](-[#1])-[#7]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](-[#1])-[#1])])","<regId=indol_3yl_alk(461)>"
"[!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1","<regId=quinone_A(370)>"
"[#7;!R]=[#7]","<regId=azo_A(324)>"
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