pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.79999995231628	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
4.76000022888184	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
4.5	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
2.92000007629395	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
4.63000011444092	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
4.96999979019165	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1