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update another PAINS

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Greg Landrum
2015-08-03 17:21:16 +02:00
parent 47c5095e29
commit 671413027f
1 changed files with 1 additions and 1 deletions
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Data/Pains/wehi_pains.csv
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@@ -30,7 +30,7 @@
"c:1:c:c-2:c(:c:c:1)-[#6](-c:3:c(-[$([#16;X2]),$([#6;X4])]-2):c:c:c(:c:3)-[#1,$([#17]),$([#6;X4])])=[#6]-[#6]","<regId=styrene_B(8)>"
"[#6](-[#1])(-[#1])-[#16;X2]-c:1:n:c(:c(:n:1-!@[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)-[#1]","<regId=het_thio_5_A(8)>"
"[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6](-[#1])-c:1:c(:c:c:c:c:1)-[#16;X2]-c:3:c-2:c:c:c:c:3","<regId=anil_di_alk_ene_A(8)>"
"[#16]-1-[#6](=!@[#7]-[#1,$([#7](-[#1])-[#6]:[#6])])-[#7](-[#1,$([#6]:[#7]:[#6]:[#6]:[#16])])-[#6](=[#8])-[#6]-1=[#6](-[#1])-[#6]:[#6]-[$([#17]),$([#8]-[#6]-[#1])]","<regId=ene_rhod_D(8)>"
"[#16]-1-[#6](=!@[#7;!H0,$([#7]-[#7](-[#1])-[#6]:[#6])])-[#7;!H0,$([#7]-[#6]:[#7]:[#6]:[#6]:[#16])]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[#6]:[#6]-[$([#17]),$([#8]-[#6]-[#1])]","<regId=ene_rhod_D(8)>"
"[#16]-1-[#6](=[#8])-[#7]-[#6](=[#16])-[#6]-1=[#6](-[#1])-[#6]:[#6]","<regId=ene_rhod_E(8)>"
"c:1:c(:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#7](-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#1])-[#1])-[#1]","<regId=anil_OH_alk_A(8)>"
"n1(-[#6;X4])c(c(-[#1])c(c1-[#6]:[#6])-[#1])-[#6](-[#1])-[#1]","<regId=pyrrole_C(8)>"
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