pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.6	Manchester	1	0	N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2666	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
5.3	Manchester	2	1	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1	N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1	mol2666	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1