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update another PAINS

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Greg Landrum
2015-08-03 14:57:58 +02:00
parent a0ee9b6c76
commit c99c2765b9
1 changed files with 1 additions and 1 deletions
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Data/Pains/wehi_pains.csv
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@@ -430,7 +430,7 @@
"c:1:c:c(:c:c:c:1-[#8]-[#1])-[#7](-[#1])-[#16](=[#8])=[#8]","<regId=sulfonamide_B(41)>"
"c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[$([#8]),$([#7]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#7](-[#1])-[#1]","<regId=anil_no_alk(40)>"
"[#1,$([#6](-[#1])-[#1]),$([#6]:[#6])]-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#16]:[#6]:[#6]:[#6]:1)]","<regId=thiophene_amino_Ab(40)>"
"[#7+]:1(:[#6]:[#6]:[!#1]:c:2:c:1:c(:c(-[#1,$([#7])]):c:c:2)-[#1])-[$([#6](-[#1])(-[#1])-[#1]),$([#8;X1]),$([#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]-[#1]),$([#6](-[#1])(-[#1])-[#6](=[#8])-[#6]),$([#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#1])]","<regId=het_pyridiniums_A(39)>"
"[#7+]:1(:[#6]:[#6]:[!#1]:c:2:c:1:c(:[c;!H0,$(c-[#7])]:c:c:2)-[#1])-[$([#6](-[#1])(-[#1])-[#1]),$([#8;X1]),$([#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]-[#1]),$([#6](-[#1])(-[#1])-[#6](=[#8])-[#6]),$([#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#1])]","<regId=het_pyridiniums_A(39)>"
"c:1:c:c:c:c(:c:1-[#7](-[#1])-[!$([#6]=[#8])])-[#6](-[#6]:[#6])=[#8]","<regId=anthranil_one_A(38)>"
"[#7](-[#1])-[#7]=[#6](-[#6]#[#7])-[#6]=[!#6&!#1;!R]","<regId=cyano_imine_A(37)>"
"[#7](-c:1:c:c:c:c:c:1)-[#16](=[#8])(=[#8])-[#6]:2:[#6]:[#6]:[#6]:[#6]:3:[#7]:[$([#8]),$([#16])]:[#7]:[#6]:2:3","<regId=diazox_sulfon_A(36)>"
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