smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(N)=O)cc(C4=[NH+]CCN4)c3)cc2)cc(C2=[NH+]CCN2)c1	ZINC000001662465	551688391	/nfs/dbraw/zinc/68/83/91/551688391.db2.gz	FNXIZGCMHLSQBQ-UHFFFAOYSA-N	2	0	538.568	1.089	40	0		KDABRP
CNC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NC)cc(C4=[NH+]CCN4)c3)cc2)cc(C2=[NH+]CCN2)c1	ZINC000001662466	551688346	/nfs/dbraw/zinc/68/83/46/551688346.db2.gz	BCLOBYCBCWICIF-UHFFFAOYSA-N	2	0	566.622	1.610	40	0		KDABRP
O=S(=O)(Nc1ccc(C2=[NH+]CCN2)cc1)c1cccc(S(=O)(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c1	ZINC000001668430	551688556	/nfs/dbraw/zinc/68/85/56/551688556.db2.gz	CXMYWTBLKRBTJB-UHFFFAOYSA-N	2	0	524.628	1.988	40	0		KDABRP
O=C(Nc1cc(C2=[NH+]CCN2)cc(C2=[NH+]CCN2)c1)c1ccc(C(=O)Nc2cc(C3=[NH+]CCN3)cc(C3=[NH+]CCN3)c2)cc1	ZINC000001684379	551689346	/nfs/dbraw/zinc/68/93/46/551689346.db2.gz	MBALZMGGZSPTJW-UHFFFAOYSA-N	4	0	588.676	1.590	40	0		KDABRP
O=C(Nc1ccc(C2=[NH+]C[C@H](O)CN2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+]C[C@H](O)CN3)cc2)cc1	ZINC000001713827	551690322	/nfs/dbraw/zinc/69/03/22/551690322.db2.gz	KMGIUZXNLVSICS-UHFFFAOYSA-N	2	0	512.570	1.613	40	0		KDABRP
O=S(=O)(CCCCCC1=[NH+]CCN1CCO)CCCCS(=O)(=O)CCCCCC1=[NH+]CCN1CCO	ZINC000004783011	552481880	/nfs/dbraw/zinc/48/18/80/552481880.db2.gz	SWBULGXXNBQQDH-UHFFFAOYSA-N	2	0	550.788	1.130	40	0		KDABRP
COCCC[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]CCCOC)cc2)cc1	ZINC000004783074	552481841	/nfs/dbraw/zinc/48/18/41/552481841.db2.gz	CCXKBADYGZKUKD-UHFFFAOYSA-N	2	0	506.625	1.649	40	0		KDABRP
C[NH+](C)CCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNCCC[NH+](C)C)cc2)cc1	ZINC000004783075	552481926	/nfs/dbraw/zinc/48/19/26/552481926.db2.gz	MKUXOUZXWOGEOE-UHFFFAOYSA-N	2	0	532.711	1.479	40	0		KDABRP
O=C(CNC(=O)Nc1ccc(NC(=O)NCC(=O)Nc2ccc(C3=[NH+]CCN3)cc2)cc1)Nc1ccc(C2=[NH+]CCN2)cc1	ZINC000004896177	552488858	/nfs/dbraw/zinc/48/88/58/552488858.db2.gz	PZRLCRMZASNWID-UHFFFAOYSA-N	2	0	596.652	1.907	40	0		KDABRP
O=C(CNC1=[NH+]CCN1)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=O)CNC4=[NH+]CCN4)cc3)cc2)cc1	ZINC000004896359	552488867	/nfs/dbraw/zinc/48/88/67/552488867.db2.gz	YNBRFJZISKRKPU-UHFFFAOYSA-N	2	0	596.652	1.166	40	0		KDABRP
O=C(CCCCC(=O)Nc1cc(C2=[NH+]CCN2)cc([C@H]2N=CCN2)c1)Nc1cc(C2=[NH+]CCN2)cc(C2=[NH+]CCN2)c1	ZINC000019325668	553613031	/nfs/dbraw/zinc/61/30/31/553613031.db2.gz	DNWXQNNCTPVLGN-MHZLTWQESA-N	3	0	568.686	1.546	40	0		KDABRP
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)[NH3+])ccc12	ZINC000071788382	553638672	/nfs/dbraw/zinc/63/86/72/553638672.db2.gz	UBDSSFSCFSBQIR-TZYHBYERSA-N	2	0	521.618	1.728	40	0		KDABRP
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12	ZINC000085432358	553682038	/nfs/dbraw/zinc/68/20/38/553682038.db2.gz	BAVWXCNIABBHLQ-HJOGWXRNSA-N	2	0	700.842	1.475	40	0		KDABRP
COc1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc2ccccc21	ZINC000085577200	553684433	/nfs/dbraw/zinc/68/44/33/553684433.db2.gz	FDRPHVPMXLXYNU-PUUVEUEGSA-N	2	0	690.806	1.598	40	0		KDABRP
O=C(CCCCC(=O)Nc1cc(C2=[NH+]CCN2)cc([C@@H]2N=CCN2)c1)Nc1cc(C2=[NH+]CCN2)cc(C2=[NH+]CCN2)c1	ZINC000104355500	571379432	/nfs/dbraw/zinc/37/94/32/571379432.db2.gz	DNWXQNNCTPVLGN-HHHXNRCGSA-N	3	0	568.686	1.546	40	0		KDABRP
CC(Cn1c2c(nc1N1CC[NH+](Cc3ccccc3)CC1)n(C)c(=O)[nH]c2=O)Cn1c2c(nc1N1CC[NH+](Cc3ccccc3)CC1)n(C)c(=O)[nH]c2=O	ZINC000157199175	571529402	/nfs/dbraw/zinc/52/94/02/571529402.db2.gz	WQRNORSFILUUTE-UHFFFAOYSA-N	2	0	734.866	1.141	40	0		KDABRP
COc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3cscn3)C2)ccc1OCC[NH+]1CCC(C)CC1	ZINC000585274411	1066218091	/nfs/dbraw/zinc/21/80/91/1066218091.db2.gz	WFLUWJLLDGCBGJ-NOZRDPDXSA-N	2	0	504.653	1.600	40	0		KDABRP