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update another PAINS

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Greg Landrum
2015-08-04 10:06:03 +02:00
parent 75abf1153e
commit 3de6700171
1 changed files with 1 additions and 1 deletions
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Data/Pains/wehi_pains.csv
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@@ -188,7 +188,7 @@
"[#6;X4]-[#7+](-[#6;X4]-[#8]-[#1])=[#6]-[#16]-[#6]-[#1]","<regId=thio_imine_ium(2)>"
"[#6]-3(=[#8])-[#6](=[#6](-[#1])-[#7](-[#1])-c:1:c:c:c:c:c:1-[#6](=[#8])-[#8]-[#1])-[#7]=[#6](-c:2:c:c:c:c:c:2)-[#8]-3","<regId=anthranil_acid_E(2)>"
"c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]=[#7]-[#7](-[#1])-c:2:c:c:n:c:c:2","<regId=hzone_furan_B(2)>"
"c:1(:c(:c(:c(:s:1)-[#1,$([#6](-[#1])-[#1])])-[#1])-[#1])-[#6](-[#1,$([#6](-[#1])-[#1])])-[#6](=[#8])-[#7](-[#1])-c:2:n:c:c:s:2","<regId=thiophene_E(2)>"
"c:1(:c(:c(:[c;!H0,$(c-[#6;!H0,!H1])](:s:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]-[#6](=[#8])-[#7](-[#1])-c:2:n:c:c:s:2","<regId=thiophene_E(2)>"
"[#6]:[#6]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]=[#8])-[#7]-2-[#6](=[#8])-[#6]-1(-[#1])-[#6](-[#1])(-[#1])-[#6]=[#6]-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#6]-2=[#8]","<regId=ene_misc_B(2)>"
"[#6]-1(-[#6]=[#8])(-[#6]:[#6])-[#16;X2]-[#6]=[#7]-[#7]-1-[#1]","<regId=het_thio_5_B(2)>"
"[#7](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-c:2:c:c:c:c:c:2)-[#6]#[#7])-[#6]:3:[!#1]:[!#1]:[!#1]:[!#1]:[!#1]:3","<regId=thiophene_amino_F(2)>"
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