smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NC(=O)C(=CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1	ZINC000003025846	203981480	/nfs/dbraw/zinc/98/14/80/203981480.db2.gz	VVINTTGNGCYWKI-UHFFFAOYSA-N	0	2	393.406	0.606	50	10		GCCALN
NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	ZINC000006196340	204169510	/nfs/dbraw/zinc/16/95/10/204169510.db2.gz	IMIKHMMGDHQERO-UVTDQMKNSA-N	0	2	386.389	0.913	50	10		GCCALN
CCCCCCN1C(=O)NC(=O)C(=CN[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C1=O	ZINC000020567545	210349104	/nfs/dbraw/zinc/34/91/04/210349104.db2.gz	QGDVPDYYFWYBHB-SUIFULHWSA-N	0	2	377.401	0.538	50	10		GCCALN
CCCCCCN1C(=O)NC(=O)C(=CN[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C1=O	ZINC000020567545	210349105	/nfs/dbraw/zinc/34/91/05/210349105.db2.gz	QGDVPDYYFWYBHB-SUIFULHWSA-N	0	2	377.401	0.538	50	10		GCCALN
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNCC[NH+]2CCOCC2)C1=O	ZINC000019994533	570234125	/nfs/dbraw/zinc/23/41/25/570234125.db2.gz	DWVANZYGZKKKMZ-BUHFOSPRSA-N	0	2	388.424	0.474	50	10		GCCALN
NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	ZINC000103732783	570888578	/nfs/dbraw/zinc/88/85/78/570888578.db2.gz	IMIKHMMGDHQERO-GXDHUFHOSA-N	0	2	386.389	0.913	50	10		GCCALN
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CN[C@H]1C=CS(=O)(=O)C1	ZINC000020592017	530148215	/nfs/dbraw/zinc/14/82/15/530148215.db2.gz	RPSWWIZJOIEFGG-QVIVLVACSA-N	0	2	381.797	0.707	50	10		GCCALN
CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@@H]1c1ccc(N(C)C)cc1	ZINC000101766149	570830842	/nfs/dbraw/zinc/83/08/42/570830842.db2.gz	KRNZDODLQTVCDG-CQSZACIVSA-N	0	2	385.424	0.933	50	10		GCCALN
CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@@H]1c1ccc(N(C)C)cc1	ZINC000101766149	570830845	/nfs/dbraw/zinc/83/08/45/570830845.db2.gz	KRNZDODLQTVCDG-CQSZACIVSA-N	0	2	385.424	0.933	50	10		GCCALN
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1	ZINC000020592019	530147838	/nfs/dbraw/zinc/14/78/38/530147838.db2.gz	RPSWWIZJOIEFGG-CEXMDJMXSA-N	0	2	381.797	0.707	50	10		GCCALN
COc1ccc(N2C(=O)NC(=O)C(=CN[C@H]3C=CS(=O)(=O)C3)C2=O)cc1	ZINC000020622501	210353384	/nfs/dbraw/zinc/35/33/84/210353384.db2.gz	SHLKIIIUKLAPKY-XNFYSYIQSA-N	0	2	377.378	0.062	50	10		GCCALN
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1	ZINC000100752571	136195957	/nfs/dbraw/zinc/19/59/57/136195957.db2.gz	ZRFVATDAZKJTTN-DTQAZKPQSA-N	0	2	388.424	0.474	50	10		GCCALN
CCCCCCN1C(=O)NC(=O)C(=CN[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C1=O	ZINC000020567546	570268324	/nfs/dbraw/zinc/26/83/24/570268324.db2.gz	QGDVPDYYFWYBHB-KIWPFMIBSA-N	0	2	377.401	0.538	50	10		GCCALN
CCCCCCN1C(=O)NC(=O)C(=CN[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C1=O	ZINC000020567546	570268325	/nfs/dbraw/zinc/26/83/25/570268325.db2.gz	QGDVPDYYFWYBHB-KIWPFMIBSA-N	0	2	377.401	0.538	50	10		GCCALN
CC(CO)(CO)NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	ZINC000007009742	204229710	/nfs/dbraw/zinc/22/97/10/204229710.db2.gz	KFWSOFMQFRIXQM-WDZFZDKYSA-N	0	2	398.213	0.249	50	10		GCCALN
O=C([O-])COc1ccc(/C=C2/SC(N3CC[NH+](CCO)CC3)=NC2=O)cc1	ZINC000008569705	204279266	/nfs/dbraw/zinc/27/92/66/204279266.db2.gz	IVGVJWBYWGQTLU-RVDMUPIBSA-N	0	2	391.449	0.730	50	10		GCCALN
CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1ccc(N(C)C)cc1	ZINC000101764586	570833499	/nfs/dbraw/zinc/83/34/99/570833499.db2.gz	GTEBDGOVDOOELT-OAHLLOKOSA-N	0	2	399.451	0.943	50	10		GCCALN
O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNCC[NH+]1CCOCC1	ZINC000020025399	210312230	/nfs/dbraw/zinc/31/22/30/210312230.db2.gz	OFTUJFJFJIENOZ-QXMHVHEDSA-N	0	2	378.816	0.729	50	10		GCCALN
COc1ccc(N2C(=O)NC(=O)C(=CN[C@H]3C=CS(=O)(=O)C3)C2=O)cc1	ZINC000102705884	136196569	/nfs/dbraw/zinc/19/65/69/136196569.db2.gz	SHLKIIIUKLAPKY-AAIQCTMTSA-N	0	2	377.378	0.903	50	10		GCCALN
COc1ccc(N2C(=O)NC(=O)C(=CN[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1	ZINC000102705886	536662073	/nfs/dbraw/zinc/66/20/73/536662073.db2.gz	SHLKIIIUKLAPKY-GARZTLJTSA-N	0	2	377.378	0.903	50	10		GCCALN
CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1ccc(N(C)C)cc1	ZINC000101764583	570833454	/nfs/dbraw/zinc/83/34/54/570833454.db2.gz	GTEBDGOVDOOELT-HNNXBMFYSA-N	0	2	399.451	0.943	50	10		GCCALN
CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@H]1c1ccc(N(C)C)cc1	ZINC000101766146	570830600	/nfs/dbraw/zinc/83/06/00/570830600.db2.gz	KRNZDODLQTVCDG-AWEZNQCLSA-N	0	2	385.424	0.933	50	10		GCCALN
CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@H]1c1ccc(N(C)C)cc1	ZINC000101766146	570830605	/nfs/dbraw/zinc/83/06/05/570830605.db2.gz	KRNZDODLQTVCDG-AWEZNQCLSA-N	0	2	385.424	0.933	50	10		GCCALN
CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1ccc(N(C)C)cc1	ZINC000101763823	208399339	/nfs/dbraw/zinc/39/93/39/208399339.db2.gz	PYGRWCFFXZCEAV-OAHLLOKOSA-N	0	2	385.424	0.553	50	10		GCCALN
NC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	ZINC000001105926	570755289	/nfs/dbraw/zinc/75/52/89/570755289.db2.gz	AJIGBDBZUSDCIO-NTEUORMPSA-N	0	2	381.344	0.923	50	10		GCCALN
O=C([O-])COc1ccc(/C=C2\SC(N3CC[NH+](CCO)CC3)=NC2=O)cc1	ZINC000036617537	570755534	/nfs/dbraw/zinc/75/55/34/570755534.db2.gz	IVGVJWBYWGQTLU-PTNGSMBKSA-N	0	2	391.449	0.730	50	10		GCCALN
COc1ccc(N2C(=O)NC(=O)C(=CN[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1	ZINC000020622504	207208334	/nfs/dbraw/zinc/20/83/34/207208334.db2.gz	SHLKIIIUKLAPKY-SEEODLKFSA-N	0	2	377.378	0.062	50	10		GCCALN
CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1ccc(N(C)C)cc1	ZINC000101763819	208399468	/nfs/dbraw/zinc/39/94/68/208399468.db2.gz	PYGRWCFFXZCEAV-HNNXBMFYSA-N	0	2	385.424	0.553	50	10		GCCALN
O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNCC[NH+]1CCOCC1	ZINC000020024565	570235477	/nfs/dbraw/zinc/23/54/77/570235477.db2.gz	UETYHQAMSQMPDI-SDNWHVSQSA-N	0	2	378.816	0.729	50	10		GCCALN
O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNCC[NH+]1CCOCC1	ZINC000100796593	136196070	/nfs/dbraw/zinc/19/60/70/136196070.db2.gz	OFTUJFJFJIENOZ-VAWYXSNFSA-N	0	2	378.816	0.729	50	10		GCCALN
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCC[NH+]1CCOCC1	ZINC000100765087	136196060	/nfs/dbraw/zinc/19/60/60/136196060.db2.gz	NWPZAVZVXHLPJS-SDNWHVSQSA-N	0	2	378.816	0.729	50	10		GCCALN
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCC[NH+]1CCOCC1	ZINC000019995088	570234173	/nfs/dbraw/zinc/23/41/73/570234173.db2.gz	NWPZAVZVXHLPJS-KAMYIIQDSA-N	0	2	378.816	0.729	50	10		GCCALN
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1	ZINC000019948887	570233485	/nfs/dbraw/zinc/23/34/85/570233485.db2.gz	ZRFVATDAZKJTTN-SSZFMOIBSA-N	0	2	388.424	0.474	50	10		GCCALN