pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.42	OCHEM	3	2	CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1	CC(C)c1nc(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1	mol32899	CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1