pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.7	OCHEM	3	2	C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=[OH+])OC)[C@H]3C	C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=[OH+])OC)[C@H]3C	mol32749	C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)C(CCC(=O)OC)C3C