smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(N4CCCC4)cc3)nc2c1	ZINC000009680325	194887570	/nfs/dbraw/zinc/88/75/70/194887570.db2.gz	NUAIXFKZKJMPQF-UHFFFAOYSA-N	-1	2	494.020	5.736	50	0		JKAALM
O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1N1CCC(Cc2ccccc2)CC1	ZINC000032962040	569602675	/nfs/dbraw/zinc/60/26/75/569602675.db2.gz	WNXAWTYOJICEOK-UHFFFAOYSA-N	-1	2	491.034	5.360	50	0		JKAALM
O=C([O-])c1ccc(Cl)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1	ZINC000002240562	194158682	/nfs/dbraw/zinc/15/86/82/194158682.db2.gz	KDRUERVLJQMQQW-UHFFFAOYSA-N	-1	2	489.340	5.179	50	0		JKAALM
O=C([O-])C1=CC(=[NH+]Nc2ccc(S(=O)(=O)[O-])cc2)C=C(N=Nc2ccc([N+](=O)[O-])cc2)C1=O	ZINC000004583948	554478751	/nfs/dbraw/zinc/47/87/51/554478751.db2.gz	MRNBDIGPVRKDOB-UHFFFAOYSA-N	-1	2	471.407	5.076	50	0		JKAALM
O=C([O-])c1ccc(-c2ccc([C@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c(O)c43)o2)cc1	ZINC000253414674	570098620	/nfs/dbraw/zinc/09/86/20/570098620.db2.gz	YEGPQGXSOPUREC-LJQANCHMSA-N	-1	2	454.434	5.022	50	0	biogenic	JKAALM
O=C([O-])c1ccc(-c2ccc([C@@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c(O)c43)o2)cc1	ZINC000253414673	570098654	/nfs/dbraw/zinc/09/86/54/570098654.db2.gz	YEGPQGXSOPUREC-IBGZPJMESA-N	-1	2	454.434	5.022	50	0	biogenic	JKAALM
O=S(=O)([N-]c1ccc(Oc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1)c1cccs1	ZINC000001795872	194141930	/nfs/dbraw/zinc/14/19/30/194141930.db2.gz	BCKQLVUJGRSIMY-UHFFFAOYSA-N	-1	2	492.625	5.204	50	0		JKAALM
O=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(Br)cc2)cc1	ZINC000009679098	555403818	/nfs/dbraw/zinc/40/38/18/555403818.db2.gz	NXYADJMTIIHYSA-JOCHJYFZSA-N	-1	2	474.314	5.287	50	0		JKAALM
O=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2cccc(Br)c2)cc1	ZINC000009679104	555404175	/nfs/dbraw/zinc/40/41/75/555404175.db2.gz	RLZAHBVOLFWUOJ-JOCHJYFZSA-N	-1	2	474.314	5.287	50	0		JKAALM
O=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2cccc(Br)c2)cc1	ZINC000009679105	555404396	/nfs/dbraw/zinc/40/43/96/555404396.db2.gz	RLZAHBVOLFWUOJ-QFIPXVFZSA-N	-1	2	474.314	5.287	50	0		JKAALM
CCCCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-]	ZINC000032962152	569602862	/nfs/dbraw/zinc/60/28/62/569602862.db2.gz	PMQIMYZHCQLBME-UHFFFAOYSA-N	-1	2	479.023	5.707	50	0		JKAALM
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)[C@@H](Sc1ccccc1)c1ccccc1	ZINC000009680327	194887530	/nfs/dbraw/zinc/88/75/30/194887530.db2.gz	GXPVXZXOLRVVKU-NRFANRHFSA-N	-1	2	481.624	5.416	50	0		JKAALM
O=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(Br)cc2)cc1	ZINC000009679099	555403899	/nfs/dbraw/zinc/40/38/99/555403899.db2.gz	NXYADJMTIIHYSA-QFIPXVFZSA-N	-1	2	474.314	5.287	50	0		JKAALM
O=C([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1N(Cc1ccccc1)Cc1ccccc1	ZINC000032962085	569602823	/nfs/dbraw/zinc/60/28/23/569602823.db2.gz	OCEAROZSFPCGQD-UHFFFAOYSA-N	-1	2	478.595	5.454	50	0		JKAALM
CC(C)CN(CC(C)C)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-]	ZINC000032962134	569602866	/nfs/dbraw/zinc/60/28/66/569602866.db2.gz	LABLBKQMCZOAFP-UHFFFAOYSA-N	-1	2	489.457	5.128	50	0		JKAALM
CCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-]	ZINC000063600996	569615799	/nfs/dbraw/zinc/61/57/99/569615799.db2.gz	QHMVEZWKARKLNM-UHFFFAOYSA-N	-1	2	495.420	5.036	50	0		JKAALM
O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1n[nH]c(-c2ccccc2)c1Br	ZINC000195693696	569873639	/nfs/dbraw/zinc/87/36/39/569873639.db2.gz	OFPIGXVAKKSISE-UHFFFAOYSA-N	-1	2	494.418	5.106	50	0		JKAALM
Cc1sc2nc(C)n([N-]C(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)c(=O)c2c1C	ZINC000000652697	553733667	/nfs/dbraw/zinc/73/36/67/553733667.db2.gz	OAJUNJUEQMYMGX-UHFFFAOYSA-N	-1	2	478.357	5.246	50	0		JKAALM
O=S(=O)([N-]c1ccc(-c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1)c1cccs1	ZINC000002685269	554282662	/nfs/dbraw/zinc/28/26/62/554282662.db2.gz	BTQQZPADEVGRQX-UHFFFAOYSA-N	-1	2	476.626	5.078	50	0		JKAALM
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])O	ZINC000013551960	560219768	/nfs/dbraw/zinc/21/97/68/560219768.db2.gz	XBFQFMCUPHZKTI-NZRYSPDRSA-N	-1	2	458.532	5.146	50	0	in-vitro	JKAALM
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O	ZINC000013551960	560219770	/nfs/dbraw/zinc/21/97/70/560219770.db2.gz	XBFQFMCUPHZKTI-NZRYSPDRSA-N	-1	2	458.532	5.146	50	0	in-vitro	JKAALM