smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c2c(cc(=O)n1[N-]C(=O)c1cccs1)[n-]n(-c1ccc(Cl)cc1)c2=O	ZINC000030822948	525932720	/nfs/dbraw/zinc/93/27/20/525932720.db2.gz	UHUWIEHCPCMDNW-UHFFFAOYSA-N	-2	1	400.847	2.888	40	0		HFABML
COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000033386391	569350514	/nfs/dbraw/zinc/35/05/14/569350514.db2.gz	SIPVRVGPKHUZQY-KPKJPENVSA-N	-2	1	416.411	2.662	40	0		HFABML
O=C([O-])c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Br)c1	ZINC000005003574	560620590	/nfs/dbraw/zinc/62/05/90/560620590.db2.gz	KFPGTCGOMXZMOS-UHFFFAOYSA-N	-2	1	400.206	2.646	40	0		HFABML
Cc1n[nH]c(SC(=Cc2ccc(OCC(=O)[O-])c(Br)c2)C(=O)[O-])n1	ZINC000409193597	560689912	/nfs/dbraw/zinc/68/99/12/560689912.db2.gz	HLOJEPMYUSHTAM-VZUCSPMQSA-N	-2	1	414.237	2.557	40	0		HFABML
Cc1nc(SC(=Cc2ccc(OCC(=O)[O-])c(Br)c2)C(=O)[O-])n[nH]1	ZINC000409193597	560689914	/nfs/dbraw/zinc/68/99/14/560689914.db2.gz	HLOJEPMYUSHTAM-VZUCSPMQSA-N	-2	1	414.237	2.557	40	0		HFABML
Cc1nnc(SC(=Cc2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])[nH]1	ZINC000006588218	569333471	/nfs/dbraw/zinc/33/34/71/569333471.db2.gz	LSRFAHUZLJRIOK-WTKPLQERSA-N	-2	1	401.198	2.707	40	0		HFABML
Cc1nc(SC(=Cc2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1	ZINC000006588218	569333472	/nfs/dbraw/zinc/33/34/72/569333472.db2.gz	LSRFAHUZLJRIOK-WTKPLQERSA-N	-2	1	401.198	2.707	40	0		HFABML
O=C([O-])/C=C/c1c([O-])c(I)ccc1I	ZINC000083324673	559014601	/nfs/dbraw/zinc/01/46/01/559014601.db2.gz	HJKKBIFQTCQMLG-DAFODLJHSA-N	-2	1	415.952	2.699	40	0		HFABML
O=C([O-])C1=C[C@H](c2ccccc2)c2c(=O)[n-]c(N3CCc4ccccc4C3)nc2N1	ZINC000102277073	559149756	/nfs/dbraw/zinc/14/97/56/559149756.db2.gz	OPBPIYCNMNOVIQ-QGZVFWFLSA-N	-2	1	400.438	2.859	40	0		HFABML
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccc(F)cc1	ZINC000005985658	557683517	/nfs/dbraw/zinc/68/35/17/557683517.db2.gz	DUYDWSXFKYLKBZ-UHFFFAOYSA-N	-2	1	407.448	2.822	40	0		HFABML
O=C([O-])CC[C@@H](C[N-]S(=O)(=O)c1ccc(Br)s1)C(F)(F)F	ZINC000016769910	569046462	/nfs/dbraw/zinc/04/64/62/569046462.db2.gz	DTIHILMVDWENIP-LURJTMIESA-N	-2	1	410.233	2.832	40	0		HFABML
COc1ccc(/C=C\C(=O)[O-])cc1S(=O)(=O)Nc1cccc(/C=C\C(=O)[O-])c1	ZINC000005818615	557676301	/nfs/dbraw/zinc/67/63/01/557676301.db2.gz	UFLCZTRLBPDORG-LFPVQMOXSA-N	-2	1	403.412	2.692	40	0		HFABML
O=C([O-])/C=C/c1cc(I)cc(I)c1[O-]	ZINC000043160280	527545040	/nfs/dbraw/zinc/54/50/40/527545040.db2.gz	WMJMQOXUHVZLOY-OWOJBTEDSA-N	-2	1	415.952	2.699	40	0		HFABML
O=C([O-])CC[C@H](C[N-]S(=O)(=O)c1ccc(Br)s1)C(F)(F)F	ZINC000016769912	569046442	/nfs/dbraw/zinc/04/64/42/569046442.db2.gz	DTIHILMVDWENIP-ZCFIWIBFSA-N	-2	1	410.233	2.832	40	0		HFABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1	ZINC000016978297	558811147	/nfs/dbraw/zinc/81/11/47/558811147.db2.gz	HGTOBKIENIPOJL-UHFFFAOYSA-N	-2	1	419.484	2.692	40	0		HFABML
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1	ZINC000016978301	558811058	/nfs/dbraw/zinc/81/10/58/558811058.db2.gz	UUUNBTHSNQMBTJ-UHFFFAOYSA-N	-2	1	403.485	2.992	40	0		HFABML
O=C([O-])c1ccc(C=NNC(=O)C=P([O-])(c2ccccc2)c2ccccc2)cc1	ZINC000003177984	569236696	/nfs/dbraw/zinc/23/66/96/569236696.db2.gz	FSLTUNYQKYTGNR-HZHRSRAPSA-N	-2	1	406.378	2.849	40	0		HFABML
O=C([O-])C1=C[C@@H](c2ccccc2)c2c(=O)[n-]c(N3CCc4ccccc4C3)nc2N1	ZINC000102277069	559149770	/nfs/dbraw/zinc/14/97/70/559149770.db2.gz	OPBPIYCNMNOVIQ-KRWDZBQOSA-N	-2	1	400.438	2.859	40	0		HFABML
Cc1n[nH]c(SC(=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])C(=O)[O-])n1	ZINC000035240398	557639579	/nfs/dbraw/zinc/63/95/79/557639579.db2.gz	SWJWHKXPFPMGQB-OQFOIZHKSA-N	-2	1	401.198	2.707	40	0		HFABML
Cc1nc(SC(=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])C(=O)[O-])n[nH]1	ZINC000035240398	557639580	/nfs/dbraw/zinc/63/95/80/557639580.db2.gz	SWJWHKXPFPMGQB-OQFOIZHKSA-N	-2	1	401.198	2.707	40	0		HFABML
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(I)cc2)ccc1F	ZINC000013362377	560806045	/nfs/dbraw/zinc/80/60/45/560806045.db2.gz	FDXZMPUZCWLLJS-UHFFFAOYSA-N	-2	1	421.187	2.929	40	0		HFABML
Cc1nnc(SC(=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)[O-])[nH]1	ZINC000006588233	569333560	/nfs/dbraw/zinc/33/35/60/569333560.db2.gz	LAXRSFNZIUAFLO-OQFOIZHKSA-N	-2	1	401.198	2.707	40	0		HFABML
Cc1nc(SC(=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)[O-])n[nH]1	ZINC000006588233	569333562	/nfs/dbraw/zinc/33/35/62/569333562.db2.gz	LAXRSFNZIUAFLO-OQFOIZHKSA-N	-2	1	401.198	2.707	40	0		HFABML