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update another PAINS

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Greg Landrum
2015-08-04 09:52:03 +02:00
parent e886fcf622
commit adc95dc691
1 changed files with 1 additions and 1 deletions
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Data/Pains/wehi_pains.csv
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@@ -98,7 +98,7 @@
"[#6]=[#6]-[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[#6]#[#7])=[#6]-[#7](-[#1])-[#1]","<regId=cyano_ene_amine_B(4)>"
"[#6]:[#6]-[#6](=[#16;X1])-[#16;X2]-[#6](-[#1])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]","<regId=thio_ester_B(4)>"
"[#8]=[#6]-3-[#6](=!@[#6](-[#1])-c:1:c:n:c:c:1)-c:2:c:c:c:c:c:2-[#7]-3","<regId=ene_five_het_L(4)>"
"c:1(:c(:c(:c(:s:1)-[#1])-[#1])-[#1,$([#6](-[#1])-[#1])])-[#6](-[#1])=[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2","<regId=hzone_thiophene_B(4)>"
"c:1(:[c;!H0,$(c-[#6;!H0;!H1])](:c(:c(:s:1)-[#1])-[#1]))-[#6](-[#1])=[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2","<regId=hzone_thiophene_B(4)>"
"[#6](-[#1])(-[#1])-[#16;X2]-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](-[#6]#[#7])-[#6](=[#8])-[#7]-1","<regId=dhp_amino_CN_E(4)>"
"[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#7](-[#1])-[#6]=[#8])-[#6](-[#1])(-[#1])-[#6]-2=[#8]","<regId=het_5_B(4)>"
"[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7]=[#6]","<regId=imine_imine_B(3)>"
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