rdkit-data 201603.5-2 / usr / share / RDKit / Data / Pains / wehi_pains.csv

"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,$(c-[#6;!H0])]1)-[#8]-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6;X4]","<regId=het_5_pyrazole_OH(14)>"
"c:2(:c:1-[#16]-c:3:c(-[#7;!H0,$([#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)>"
"[#8]=[#16](=[#8])-[#6](-[#6]#[#7])=[#7]-[#7]-[#1]","<regId=cyano_imine_C(12)>"
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"c:1:c(:c:c:c:c:1)-[#7](-[#1])-c:2:c(:c(:c(:s:2)-[$([#6]=[#8]),$([#6]#[#7]),$([#6](-[#8]-[#1])=[#6])])-[#7])-[$([#6]#[#7]),$([#6](:[#7]):[#7])]","<regId=thiophene_amino_B(12)>"
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"[#6]-1(-[#6](=[#6](-[#6]#[#7])-[#6](~[#8])~[#7]~[#6]-1~[#8])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6]:[#6]","<regId=cyano_pyridone_C(11)>"
"[#6]-1(=[#6](-!@[#6]=[#7])-[#16]-[#6](-[#7]-1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])]","<regId=thiaz_ene_C(11)>"
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"[$([#7](-[#1])-[#1]),$([#8]-[#1])]-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:n(-[#6]):n:c:1)-[#8]-2","<regId=dhp_amino_CN_B(9)>"
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"[#6](=[#8])-[#6]-1=[#6]-[#7]-c:2:c(-[#16]-1):c:c:c:c:2","<regId=het_thio_66_one(8)>"
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"[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6](-[#1])-c:1:c(:c:c:c:c:1)-[#16;X2]-c:3:c-2:c:c:c:c:3","<regId=anil_di_alk_ene_A(8)>"
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"[#6](-[#1])-[#6](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6]-[#6]-[#6]=[#8])-[$([#6](=[#8])-[#8]),$([#6]#[#7])])-[#6](-[#1])-[#1]","<regId=thiophene_amino_C(7)>"
"[#6](-c:1:c(:c(:[c;!H0,$(c-[#6;X4])]:c:c:1-[#1])-[#1])-[#1])(-c:2:c(:c(:[c;!H0,$(c-[#17])](:c(:c:2-[#1])-[#1]))-[#1])-[#1])=[$([#7]-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]),$([#7]-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]),$([#7]-[#7](-[#1])-[#6](=[#7]-[#1])-[#7](-[#1])-[#1]),$([#6](-[#1])-[#7])]","<regId=hzone_phenone(7)>"
"[#8](-[#1])-[#6](=[#8])-c:1:c:c(:c:c:c:1)-[#6]:[!#1]:[#6]-[#6](-[#1])=[#6]-2-[#6](=[!#6&!#1])-[#7]-[#6](=[!#6&!#1])-[!#6&!#1]-2","<regId=ene_rhod_G(7)>"
"[#6]-1(=[#6]-[#6](-c:2:c:c(:c(:n:c-1:2)-[#7](-[#1])-[#1])-[#6]#[#7])=[#6])-[#6]#[#7]","<regId=ene_cyano_B(7)>"
"[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]:[#6])-[#8]-1)-[#6]#[#7]","<regId=dhp_amino_CN_C(7)>"
"[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6]=[#8])-[#6;X4]-[#6]-2=[#8]","<regId=het_5_A(7)>"
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