smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1oc2ccc(O)c(C[N@@H+](C)C3CC[NH+](C)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1	ZINC000008717865	569596874	/nfs/dbraw/zinc/59/68/74/569596874.db2.gz	RETLMZFEIXKONJ-UHFFFAOYSA-N	2	2	475.511	5.244	50	10		JKCALP
Cc1oc2ccc(O)c(C[N@H+](C)C3CC[NH+](C)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1	ZINC000008717865	569596875	/nfs/dbraw/zinc/59/68/75/569596875.db2.gz	RETLMZFEIXKONJ-UHFFFAOYSA-N	2	2	475.511	5.244	50	10		JKCALP
CCOC(=O)c1c(C[NH+](C)C)n(C2CCCCC2)c2cc(-c3cccnc3)c(O)c(C[NH+](C)C)c21	ZINC000085393749	569710146	/nfs/dbraw/zinc/71/01/46/569710146.db2.gz	PYZLQEUIVYJCKO-UHFFFAOYSA-N	2	2	478.637	5.214	50	10		JKCALP
CCC[NH+]1CCN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1	ZINC000003741848	194359337	/nfs/dbraw/zinc/35/93/37/194359337.db2.gz	UJUDEMWBKWCGDW-UHFFFAOYSA-N	2	2	481.600	5.381	50	10		JKCALP
Oc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1C[N@@H+]1CCCC[C@@H]1CC[NH+]1CCCC1	ZINC000044124573	526351448	/nfs/dbraw/zinc/35/14/48/526351448.db2.gz	GZKBHEJPMAZTGA-HSZRJFAPSA-N	3	2	465.041	6.178	50	10		JKCALP
Oc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1C[N@H+]1CCCC[C@@H]1CC[NH+]1CCCC1	ZINC000044124573	526351454	/nfs/dbraw/zinc/35/14/54/526351454.db2.gz	GZKBHEJPMAZTGA-HSZRJFAPSA-N	3	2	465.041	6.178	50	10		JKCALP
CCC[NH+](CCC)c1ccc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](Cc2ccccc2)C4)cc1	ZINC000004091842	194376854	/nfs/dbraw/zinc/37/68/54/194376854.db2.gz	ASIBNNBAKZAZLU-AREMUKBSSA-N	2	2	474.674	5.787	50	10		JKCALP
CCC[NH+](CCC)c1ccc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](Cc2ccccc2)C4)cc1	ZINC000004091842	194376857	/nfs/dbraw/zinc/37/68/57/194376857.db2.gz	ASIBNNBAKZAZLU-AREMUKBSSA-N	2	2	474.674	5.787	50	10		JKCALP
CCCC[NH+](CCCC)c1ccc(C=Cc2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1	ZINC000004262508	194386650	/nfs/dbraw/zinc/38/66/50/194386650.db2.gz	OKZXHSSXTVFTDR-UHFFFAOYSA-N	3	2	451.743	6.818	50	10	in-vivo	JKCALP
Oc1ccc(Br)cc1C[NH+]1CCC([N@H+](CCc2ccccc2)Cc2ccccc2)CC1	ZINC000002734972	554318776	/nfs/dbraw/zinc/31/87/76/554318776.db2.gz	ADGRPEVZUMBXNK-UHFFFAOYSA-N	2	2	479.462	5.864	50	10		JKCALP
Oc1ccc(Br)cc1C[NH+]1CCC([N@@H+](CCc2ccccc2)Cc2ccccc2)CC1	ZINC000002734972	554318781	/nfs/dbraw/zinc/31/87/81/554318781.db2.gz	ADGRPEVZUMBXNK-UHFFFAOYSA-N	2	2	479.462	5.864	50	10		JKCALP
CCC[NH+](CCC)c1ccc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](Cc2ccccc2)C4)cc1	ZINC000004091840	194376764	/nfs/dbraw/zinc/37/67/64/194376764.db2.gz	ASIBNNBAKZAZLU-SANMLTNESA-N	2	2	474.674	5.787	50	10		JKCALP
CCC[NH+](CCC)c1ccc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](Cc2ccccc2)C4)cc1	ZINC000004091840	194376768	/nfs/dbraw/zinc/37/67/68/194376768.db2.gz	ASIBNNBAKZAZLU-SANMLTNESA-N	2	2	474.674	5.787	50	10		JKCALP
Oc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1C[N@@H+]1CCCC[C@H]1CC[NH+]1CCCC1	ZINC000044124577	526351858	/nfs/dbraw/zinc/35/18/58/526351858.db2.gz	GZKBHEJPMAZTGA-QHCPKHFHSA-N	3	2	465.041	6.178	50	10		JKCALP
Oc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1C[N@H+]1CCCC[C@H]1CC[NH+]1CCCC1	ZINC000044124577	526351860	/nfs/dbraw/zinc/35/18/60/526351860.db2.gz	GZKBHEJPMAZTGA-QHCPKHFHSA-N	3	2	465.041	6.178	50	10		JKCALP