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update another PAINS

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Greg Landrum
2015-08-04 09:59:31 +02:00
parent a3cb636fcd
commit 2ab9c3ceb0
1 changed files with 1 additions and 1 deletions
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Data/Pains/wehi_pains.csv
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@@ -121,7 +121,7 @@
"[#6]:2(:[#6](-[#6](-[#1])-[#1]):[#6]-1:[#6](-[#7]=[#6;!H0,$([#6]-[#16]-[#6](-[#1])-[#1])](-[#7](-[#6]-1=[!#6&!#1;X1])-[#6](-[#1])-[$([#6](=[#8])-[#8]),$([#6]:[#6])])):[!#6&!#1;X2]:2)-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]","<regId=het_65_pyridone_A(3)>"
"c:1(:n:c(:c(-[#1]):s:1)-[!#1]:[!#1]:[!#1](-[$([#8]-[#6](-[#1])-[#1]),$([#6](-[#1])-[#1])]):[!#1]:[!#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(-[#1]):c(:c(-[#1]):o:2)-[#1]","<regId=thiazole_amine_C(3)>"
"n:1:c(:c(:c(:c(:c:1-[#16]-[#6]-[#1])-[#6]#[#7])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])-[#1])-[#1])-[#6]:[#6]","<regId=het_thio_pyr_A(3)>"
"c:1:4:c(:n:c(:n:c:1-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#7](-[#1])-c:3:c:c(:c(:c:c:3-[#1,$([#6](-[#1])-[#1]),$([#16;X2]),$([#8]-[#6]-[#1]),$([#7;X3])])-[#1,$([#6](-[#1])-[#1]),$([#16;X2]),$([#8]-[#6]-[#1]),$([#7;X3])])-[#1,$([#6](-[#1])-[#1]),$([#16;X2]),$([#8]-[#6]-[#1]),$([#7;X3])]):c:c:c:c:4","<regId=melamine_A(3)>"
"c:1:4:c(:n:c(:n:c:1-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#7](-[#1])-c:3:c:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#16;X2]),$(c-[#8]-[#6]-[#1]),$(c-[#7;X3])](:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#16;X2]),$(c-[#8]-[#6]-[#1]),$(c-[#7;X3])](:c:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#16;X2]),$(c-[#8]-[#6]-[#1]),$(c-[#7;X3])]:3))):c:c:c:c:4","<regId=melamine_A(3)>"
"[#7](-[#1])(-[#6]:1:[#6]:[#6]:[!#1]:[#6]:[#6]:1)-c:2:c:c:c(:c:c:2)-[#7](-[#1])-[#6]-[#1]","<regId=anil_NH_alk_B(3)>"
"[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#7]-[#6]=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#8]","<regId=rhod_sat_C(3)>"
"[#6]=[#6]-[#6](=[#8])-[#7]-c:1:c(:c(:c(:s:1)-[#6](=[#8])-[#8])-[#6]-[#1])-[#6]#[#7]","<regId=thiophene_amino_D(3)>"
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