COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1    SAMPL8-19    0_1
COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)[nH+]c2=O)cn1    SAMPL8-19    1_1
COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)c[nH+]1    SAMPL8-19    1_2
COc1ncc(Cc2c[nH]c(SCc3[nH+]c4ccccc4n3C)nc2=O)cn1    SAMPL8-19    1_3
COc1ncc(Cc2c[n-]c(SCc3nc4ccccc4n3C)nc2=O)cn1    SAMPL8-19    -1_1