smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000001530626	562922389	/nfs/dbraw/zinc/92/23/89/562922389.db2.gz	JBIWCJUYHHGXTC-VZBACUBKSA-N	0	2	444.440	-0.348	50	0		IBAALN
CCOC(=O)c1sc(NC(=O)CSc2nc(O)c(NC(C)=O)c(=O)[nH]2)nc1C	ZINC000006599580	568935434	/nfs/dbraw/zinc/93/54/34/568935434.db2.gz	DAFHUMGXXUSGSY-UHFFFAOYSA-N	0	2	427.464	-0.183	50	0		IBAALN
COc1cccc2c1Oc1c(c(=O)n(C)c(=O)n1C)[C@@H]2c1c(O)n(C)c(=O)n(C)c1=O	ZINC000009087410	569500836	/nfs/dbraw/zinc/50/08/36/569500836.db2.gz	CFZZMRDTDNGFBC-NSHDSACASA-N	0	2	428.401	-0.519	50	0		IBAALN
COc1cccc2c1Oc1c(c(=O)n(C)c(=O)n1C)[C@H]2c1c(O)n(C)c(=O)n(C)c1=O	ZINC000009087411	569500825	/nfs/dbraw/zinc/50/08/25/569500825.db2.gz	CFZZMRDTDNGFBC-LLVKDONJSA-N	0	2	428.401	-0.519	50	0		IBAALN
COc1ccc2c(c1)[C@@H](c1c(O)n(C)c(=O)n(C)c1=O)c1c(=O)n(C)c(=O)n(C)c1O2	ZINC000009233927	569513899	/nfs/dbraw/zinc/51/38/99/569513899.db2.gz	FVFHNRNUXVQEGO-LBPRGKRZSA-N	0	2	428.401	-0.519	50	0		IBAALN
COc1ccc2c(c1)[C@H](c1c(O)n(C)c(=O)n(C)c1=O)c1c(=O)n(C)c(=O)n(C)c1O2	ZINC000009233931	569513945	/nfs/dbraw/zinc/51/39/45/569513945.db2.gz	FVFHNRNUXVQEGO-GFCCVEGCSA-N	0	2	428.401	-0.519	50	0		IBAALN
CS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1C(=O)[O-]	ZINC000033259938	556899041	/nfs/dbraw/zinc/89/90/41/556899041.db2.gz	KJLQVUPHKPZORT-UHFFFAOYSA-N	0	2	426.495	-0.263	50	0		IBAALN
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000039945461	568842965	/nfs/dbraw/zinc/84/29/65/568842965.db2.gz	XSSGVGGOUZKLAR-QMVSFRDZSA-N	0	2	443.327	-0.252	50	0		IBAALN
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000039945462	568842991	/nfs/dbraw/zinc/84/29/91/568842991.db2.gz	XSSGVGGOUZKLAR-PEDHHIEDSA-N	0	2	443.327	-0.252	50	0		IBAALN
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000039945463	568842972	/nfs/dbraw/zinc/84/29/72/568842972.db2.gz	XSSGVGGOUZKLAR-DGTMBMJNSA-N	0	2	443.327	-0.252	50	0		IBAALN
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000039945464	569482079	/nfs/dbraw/zinc/48/20/79/569482079.db2.gz	XSSGVGGOUZKLAR-NDKCEZKHSA-N	0	2	443.327	-0.252	50	0		IBAALN
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000100827707	557189823	/nfs/dbraw/zinc/18/98/23/557189823.db2.gz	XSSGVGGOUZKLAR-ZSLBOAEBSA-N	0	2	443.327	-0.252	50	0		IBAALN
O=C([C@@H]1CCCN(S(=O)(=O)N2CCCC2)C1)N1CCc2nc3cc[nH]n3c(=O)c2C1	ZINC000102991161	557458658	/nfs/dbraw/zinc/45/86/58/557458658.db2.gz	MSXIJRPBKSNXAJ-CQSZACIVSA-N	0	2	434.522	-0.040	50	0		IBAALN
O=C([C@H]1CCCN(S(=O)(=O)N2CCCC2)C1)N1CCc2nc3cc[nH]n3c(=O)c2C1	ZINC000102991164	557415761	/nfs/dbraw/zinc/41/57/61/557415761.db2.gz	MSXIJRPBKSNXAJ-AWEZNQCLSA-N	0	2	434.522	-0.040	50	0		IBAALN
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000222972004	568774564	/nfs/dbraw/zinc/77/45/64/568774564.db2.gz	XSSGVGGOUZKLAR-MRTXSQPYSA-N	0	2	443.327	-0.252	50	0		IBAALN
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000239433462	569139168	/nfs/dbraw/zinc/13/91/68/569139168.db2.gz	XSSGVGGOUZKLAR-VJTDZRGJSA-N	0	2	443.327	-0.252	50	0		IBAALN