pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.15	Datawarrior	1	0	CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
8.12	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
8.1	Datawarrior	2	1	CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
8.09000015258789	QSARToolbox	2	1	CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
8.11999988555908	QSARToolbox	2	1	CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
1.14999997615814	QSARToolbox	3	2	CC[NH+](CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2cc(Br)ccc12	CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12