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update another PAINS

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Greg Landrum
2015-08-04 09:25:13 +02:00
parent 584eb76e42
commit 624ea90b9e
1 changed files with 1 additions and 1 deletions
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Data/Pains/wehi_pains.csv
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@@ -1,7 +1,7 @@
"c:1:c:c(:c:c:c:1-[#6;X4]-c:2:c:c:c(:c:c:2)-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])])-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])]","<regId=anil_di_alk_F(14)>"
"c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#6]=[#7]-[#7]-[#1]","<regId=hzone_anil(14)>"
"c1(nn(c([c;!H0,$(c-[#6;!H0])]1)-[#8]-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6;X4]","<regId=het_5_pyrazole_OH(14)>"
"c:2(:c:1-[#16]-c:3:c(-[#7](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])-[#1,$([#6](-[#1])(-[#1])-[#1]),$([#6](-[#1])(-[#1])-[#6]-[#1])]):c(:c(~[#1,$([#6]:[#6])]):c(:c:3-[#1])-[#1,$([#7](-[#1])-[#1]),$([#8]-[#6;X4])])~[#1,$([#7](-[#1])-[#6;X4]),$([#6]:[#6])])-[#1]","<regId=het_thio_666_A(13)>"
"c:2(:c:1-[#16]-c:3:c(-[#7;!H0,$([#7]-[CH3]),$([#7]-[#6;!H0;!H1]-[#6;!H0])](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])):[c;!H0,$(c~[#7](-[#1])-[#6;X4]),$(c~[#6]:[#6])](:[c;!H0,$(c~[#6]:[#6])]:[c;!H0,$(c-[#7](-[#1])-[#1]),$(c-[#8]-[#6;X4])]:c:3-[#1]))-[#1]","<regId=het_thio_666_A(13)>"
"[#6]-2-[#6]-c:1:c(:c:c:c:c:1)-[#6](-c:3:c:c:c:c:c-2:3)=[#6]-[#6]","<regId=styrene_A(13)>"
"[#16]-1-[#6](=[#7]-[#6]:[#6])-[#7;!H0,$([#7]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]),$([#7]-[#6]:[#6])]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]:[#6]:[#6]-[#17]),$([#6]:[!#6&!#1])]","<regId=ene_rhod_C(13)>"
"[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]=[#6])-[#8]-1)-[#6](-[#1])-[#1]","<regId=dhp_amino_CN_A(13)>"
1 c:1:c:c(:c:c:c:1-[#6;X4]-c:2:c:c:c(:c:c:2)-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])])-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])] <regId=anil_di_alk_F(14)>
2 c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#6]=[#7]-[#7]-[#1] <regId=hzone_anil(14)>
3 c1(nn(c([c;!H0,$(c-[#6;!H0])]1)-[#8]-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6;X4] <regId=het_5_pyrazole_OH(14)>
4 c:2(:c:1-[#16]-c:3:c(-[#7](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])-[#1,$([#6](-[#1])(-[#1])-[#1]),$([#6](-[#1])(-[#1])-[#6]-[#1])]):c(:c(~[#1,$([#6]:[#6])]):c(:c:3-[#1])-[#1,$([#7](-[#1])-[#1]),$([#8]-[#6;X4])])~[#1,$([#7](-[#1])-[#6;X4]),$([#6]:[#6])])-[#1] c:2(:c:1-[#16]-c:3:c(-[#7;!H0,$([#7]-[CH3]),$([#7]-[#6;!H0;!H1]-[#6;!H0])](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])):[c;!H0,$(c~[#7](-[#1])-[#6;X4]),$(c~[#6]:[#6])](:[c;!H0,$(c~[#6]:[#6])]:[c;!H0,$(c-[#7](-[#1])-[#1]),$(c-[#8]-[#6;X4])]:c:3-[#1]))-[#1] <regId=het_thio_666_A(13)>
5 [#6]-2-[#6]-c:1:c(:c:c:c:c:1)-[#6](-c:3:c:c:c:c:c-2:3)=[#6]-[#6] <regId=styrene_A(13)>
6 [#16]-1-[#6](=[#7]-[#6]:[#6])-[#7;!H0,$([#7]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]),$([#7]-[#6]:[#6])]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]:[#6]:[#6]-[#17]),$([#6]:[!#6&!#1])] <regId=ene_rhod_C(13)>
7 [#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]=[#6])-[#8]-1)-[#6](-[#1])-[#1] <regId=dhp_amino_CN_A(13)>