smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c([O-])[nH]c(=O)[n-]c1=O	ZINC000016607573	530565446	/nfs/dbraw/zinc/56/54/46/530565446.db2.gz	HFBXVASAKIYZSN-VMPITWQZSA-N	-2	3	381.175	1.882	40	10		GDCBHL
O=C1C=C([O-])C=C2OC(c3cc([O-])c(O)cc3S(=O)(=O)[O-])C(=O)C(O)=C12	ZINC000079316265	205382094	/nfs/dbraw/zinc/38/20/94/205382094.db2.gz	FFPZADFUKQRFHF-UHFFFAOYSA-N	-3	3	382.302	1.235	40	10		GDCBHL
O=C1[N-]C(=O)C(=Cc2cc(Cl)cc(I)c2[O-])C(=O)N1	ZINC000408921187	534785216	/nfs/dbraw/zinc/78/52/16/534785216.db2.gz	ANAGGNBMVRGCJO-UHFFFAOYSA-N	-2	3	392.536	1.400	40	10		GDCBHL
Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1nn[n-]n1	ZINC000408536397	531249185	/nfs/dbraw/zinc/24/91/85/531249185.db2.gz	WKLYZGZKBQDWPC-POHAHGRESA-N	-2	3	376.218	2.298	40	10		GDCBHL
O=C1[N-]C(=O)c2cc(-n3cccc3/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)ccc21	ZINC000006276860	570475572	/nfs/dbraw/zinc/47/55/72/570475572.db2.gz	UAYPUZHXYXUQEF-PDGQHHTCSA-N	-2	3	398.378	1.822	40	10		GDCBHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2nc(-c3ccc(Cl)cc3)cs2)c[nH]1	ZINC000032554015	207396602	/nfs/dbraw/zinc/39/66/02/207396602.db2.gz	AMGZXSUVSKUZQX-UHFFFAOYSA-N	-2	3	384.826	1.641	40	10		GDCBHL
CCn1c(=O)c(-c2[n-][nH]c(=O)c2C=Nc2ccccn2)c([O-])c2ccccc21	ZINC000100247371	570338928	/nfs/dbraw/zinc/33/89/28/570338928.db2.gz	RJEJESNPRZIPDN-QBFSEMIESA-N	-2	3	375.388	1.952	40	10		GDCBHL
CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Br)c1[O-]	ZINC000408910217	528196298	/nfs/dbraw/zinc/19/62/98/528196298.db2.gz	JQWUTOMTBWBNCS-XBXARRHUSA-N	-2	3	385.239	1.810	40	10		GDCBHL
Nc1[nH]c(=O)[n-]c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000018153563	207093548	/nfs/dbraw/zinc/09/35/48/207093548.db2.gz	QZSFRVURQJOQBW-VHEBQXMUSA-N	-2	3	393.410	1.318	40	10		GDCBHL
O=C1[N-]C(=O)/C(=C\c2cc(O)c([O-])c(Br)c2Br)N1	ZINC000111504606	534784906	/nfs/dbraw/zinc/78/49/06/534784906.db2.gz	UVAPWQGNAHVDKV-DAFODLJHSA-N	-2	3	377.976	1.803	40	10		GDCBHL
CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c([O-])[nH]c(=O)[n-]c1=O	ZINC000100947787	211394700	/nfs/dbraw/zinc/39/47/00/211394700.db2.gz	HFBXVASAKIYZSN-YVMONPNESA-N	-2	3	381.175	1.882	40	10		GDCBHL
Nc1[nH]c(=O)[n-]c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000104090675	570297559	/nfs/dbraw/zinc/29/75/59/570297559.db2.gz	OKFQVJIRGSPFQA-MRCUWXFGSA-N	-2	3	388.369	1.476	40	10		GDCBHL
Nc1[nH]c(=O)[n-]c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000018141009	210214852	/nfs/dbraw/zinc/21/48/52/210214852.db2.gz	KANOSDATHMBFNI-QZQOTICOSA-N	-2	3	387.381	1.257	40	10		GDCBHL
CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)C(=O)[N-]C1=S	ZINC000408914598	530039790	/nfs/dbraw/zinc/03/97/90/530039790.db2.gz	RALZPDJXUNAKEN-QPJJXVBHSA-N	-2	3	388.186	1.253	40	10		GDCBHL
COC(=O)Cc1cc2c(c([O-])c1C([O-])=CC(C)=O)C(=O)c1c([O-])cccc1C2=O	ZINC000003850717	560190267	/nfs/dbraw/zinc/19/02/67/560190267.db2.gz	QBPKMZSXGLNWOB-UHFFFAOYSA-N	-3	3	396.351	1.751	40	10	in-vitro	GDCBHL
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1nc(-c2ccc(Cl)cc2)cs1	ZINC000223285360	531029279	/nfs/dbraw/zinc/02/92/79/531029279.db2.gz	QQWOJCSASBNNPN-UHFFFAOYSA-N	-2	3	398.853	1.949	40	10		GDCBHL
CCN1C(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)C(=O)[N-]C1=S	ZINC000409391832	528942375	/nfs/dbraw/zinc/94/23/75/528942375.db2.gz	LSNLXKVWMPKQDT-XBXARRHUSA-N	-2	3	385.239	1.810	40	10		GDCBHL
O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1[O-]	ZINC000408535017	534785014	/nfs/dbraw/zinc/78/50/14/534785014.db2.gz	SBZOLBNAZNGLBN-SDNWHVSQSA-N	-2	3	396.359	1.917	40	10		GDCBHL