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update another PAINS

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Greg Landrum
2015-08-04 10:07:59 +02:00
parent 3de6700171
commit 6f27bce9e6
1 changed files with 1 additions and 1 deletions
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Data/Pains/wehi_pains.csv
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@@ -355,7 +355,7 @@
"o:1:c(:c:c:2:c:1:c(:c(:c(:c:2-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](~[#8])~[#8]","<regId=het_65_J(1)>"
"[#6]#[#6]-[#6](=[#8])-[#6]#[#6]","<regId=ene_one_yne_A(1)>"
"c:2(:c:1:c(:c(:c(:c(:c:1:c(:c(:c:2-[#8]-[#1])-[#6]=[#8])-[#1])-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#1]","<regId=anil_OH_no_alk_B(1)>"
"c:1(:c(:c(:c(:o:1)-[#1,$([#6](-[#1])-[#1])])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6](-[#1,$([#6](-[#1])-[#1])])-c:2:c:c:c:c(:c:2)-[*]-[*]-[*]-c:3:c:c:c:o:3","<regId=hzone_acyl_misc_A(1)>"
"c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6;!H0,$([#6]-[#6;!H0!H1])]-c:2:c:c:c:c(:c:2)-[*]-[*]-[*]-c:3:c:c:c:o:3","<regId=hzone_acyl_misc_A(1)>"
"[#16](=[#8])(=[#8])-[#7](-[#1])-c:1:c(:c(:c(:s:1)-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#7]-[#1]","<regId=thiophene_F(1)>"
"[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6](-[#1])-[#1]","<regId=anil_OC_alk_E(1)>"
"[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#6]=[#8])-[#16]","<regId=anil_OC_alk_F(1)>"
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