pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.6	Datawarrior	1	0	Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]c[nH+]1,Cc1[nH]c[nH+]c1CSCCNC(=N)NCCCc1c[nH]cn1	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1	mol15106	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
7.26	Datawarrior	2	1	Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1	Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]c[nH+]1,Cc1[nH]c[nH+]c1CSCCNC(=N)NCCCc1c[nH]cn1	mol15106	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
6.41	Datawarrior	3	2	Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1	Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1	mol15106	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
6.40999984741211	QSARToolbox	3	2	Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1	Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1	mol15106	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1