smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1[O-]	ZINC000000910348	551570550	/nfs/dbraw/zinc/57/05/50/551570550.db2.gz	ZOKKOVKAINSRMZ-WUXMJOGZSA-N	-2	1	516.971	4.141	50	10		KICAML
O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1	ZINC000003180183	552300319	/nfs/dbraw/zinc/30/03/19/552300319.db2.gz	MHILTQZWXCCEAM-RWSFTLGLSA-N	-2	1	544.143	4.083	50	10		KICAML
Cc1c(CN(CC(=O)[O-])CC(=O)[O-])c(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)OC(=O)c2ccccc21	ZINC000004261882	552454170	/nfs/dbraw/zinc/45/41/70/552454170.db2.gz	AGXCADFSYJNMEG-UHFFFAOYSA-N	-3	1	720.772	4.366	50	10		KICAML
COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)c(Br)c1[O-]	ZINC000008430542	553021731	/nfs/dbraw/zinc/02/17/31/553021731.db2.gz	ZASWKMWLDHZEPV-NTUHNPAUSA-N	-2	1	510.138	4.430	50	10		KICAML
COc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c(Br)c(Br)c1[O-]	ZINC000008456972	553074944	/nfs/dbraw/zinc/07/49/44/553074944.db2.gz	XYTFISFUQOCNLV-NTUHNPAUSA-N	-2	1	510.138	4.430	50	10		KICAML
COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)c(Br)c1[O-]	ZINC000012412703	553364116	/nfs/dbraw/zinc/36/41/16/553364116.db2.gz	ZASWKMWLDHZEPV-QPEQYQDCSA-N	-2	1	510.138	4.430	50	10		KICAML
COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c(Br)c(Br)c1[O-]	ZINC000013914911	553495573	/nfs/dbraw/zinc/49/55/73/553495573.db2.gz	XYTFISFUQOCNLV-QPEQYQDCSA-N	-2	1	510.138	4.430	50	10		KICAML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(NNC(=S)Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1	ZINC000017466111	553596496	/nfs/dbraw/zinc/59/64/96/553596496.db2.gz	FLPRHUCJGALWQU-UHFFFAOYSA-N	-2	1	553.525	4.009	50	10		KICAML
Cc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000033149412	553911347	/nfs/dbraw/zinc/91/13/47/553911347.db2.gz	ANNMFYDZXMVBCO-WOJGMQOQSA-N	-2	1	507.499	4.301	50	10		KICAML
CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000097960907	553873995	/nfs/dbraw/zinc/87/39/95/553873995.db2.gz	CUVKNBMYIMBFQC-OVCLIPMQSA-N	-2	1	519.373	4.222	50	10		KICAML
O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc(Br)cc(Br)c1[O-]	ZINC000100282229	554277041	/nfs/dbraw/zinc/27/70/41/554277041.db2.gz	ZOKKOVKAINSRMZ-SDQBBNPISA-N	-2	1	516.971	4.141	50	10		KICAML
O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1	ZINC000102137343	554887782	/nfs/dbraw/zinc/88/77/82/554887782.db2.gz	MHILTQZWXCCEAM-UEKVPHQBSA-N	-2	1	544.143	4.083	50	10		KICAML
O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1	ZINC000102137349	554887795	/nfs/dbraw/zinc/88/77/95/554887795.db2.gz	MHILTQZWXCCEAM-FIXISWKDSA-N	-2	1	544.143	4.083	50	10		KICAML
COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccc(F)cc5)ccc4n3)CC2)cc1	ZINC000102314051	554910173	/nfs/dbraw/zinc/91/01/73/554910173.db2.gz	AXTPCTUARDBXEG-UHFFFAOYSA-N	-2	1	536.585	4.208	50	10		KICAML
COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cccc(F)c5)ccc4n3)CC2)cc1	ZINC000102314545	554910746	/nfs/dbraw/zinc/91/07/46/554910746.db2.gz	KRPACWUXXVQKMI-UHFFFAOYSA-N	-2	1	536.585	4.208	50	10		KICAML
COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccccc5C)ccc4n3)CC2)cc1	ZINC000102314608	554911117	/nfs/dbraw/zinc/91/11/17/554911117.db2.gz	PLHBNYLCRKBSAR-UHFFFAOYSA-N	-2	1	532.622	4.377	50	10		KICAML
O=S(=O)([O-])c1ccc(N=Nc2ccc(N=Nc3c(O)c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])ccc43)c(S(=O)(=O)[O-])c2)cc1	ZINC000169289742	571553070	/nfs/dbraw/zinc/55/30/70/571553070.db2.gz	KMNTUASVUKNVJS-QSZPNPOGSA-N	-4	1	672.653	4.363	50	10	in-vitro	KICAML
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1	ZINC000198686329	571568004	/nfs/dbraw/zinc/56/80/04/571568004.db2.gz	SSEDEHZVBQTFEO-VWLOTQADSA-N	-2	1	506.628	4.236	50	10		KICAML
O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1	ZINC000229542557	572154358	/nfs/dbraw/zinc/15/43/58/572154358.db2.gz	MHILTQZWXCCEAM-HFAKWTLXSA-N	-2	1	544.143	4.083	50	10		KICAML
O=S(=O)([O-])c1ccc(N=Nc2ccc(N=Nc3c(O)c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])ccc43)c(S(=O)(=O)[O-])c2)cc1	ZINC000257198458	572305976	/nfs/dbraw/zinc/30/59/76/572305976.db2.gz	KMNTUASVUKNVJS-UHFFFAOYSA-N	-4	1	672.653	4.363	50	10	in-vitro	KICAML
COc1ccc(-c2oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c3c2CC(=O)[O-])cc1F	ZINC000524729384	1064278932	/nfs/dbraw/zinc/27/89/32/1064278932.db2.gz	QYJDXQBYOJNSAZ-UHFFFAOYSA-N	-2	1	508.410	4.470	50	10		KICAML