pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.6	OCHEM	1	0	NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-]	N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-],NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-]	mol20393	N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
1.3	OCHEM	4	3	NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(=O)O	N=C(N)NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(=O)O,NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O,NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(=O)O	mol20393	N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
1.6	Baltruschat ChEMBL	4	3	NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(=O)O	N=C(N)NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(=O)O,NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O,NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(=O)O	mol20393	N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O