smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)(Cc1ccc(Br)cc1)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000020456305	527189991	/nfs/dbraw/zinc/18/99/91/527189991.db2.gz	BZJTWMNXJYDRPW-UHFFFAOYSA-N	-2	3	483.369	2.982	40	0		JFABHL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3Cl)cc2)n1	ZINC000030755283	556372901	/nfs/dbraw/zinc/37/29/01/556372901.db2.gz	FPNVQBKIGMNVFZ-UHFFFAOYSA-N	-2	3	495.970	2.863	40	0		JFABHL
CCc1ccc(N[C@@H]2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])S2)cc1	ZINC000408785561	570042941	/nfs/dbraw/zinc/04/29/41/570042941.db2.gz	HLHMETISXFDLDJ-SAPZPSNPSA-N	-2	3	452.561	2.756	40	0		JFABHL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccccc3F)cc2)n1	ZINC000022528936	524592604	/nfs/dbraw/zinc/59/26/04/524592604.db2.gz	IQYNQWJDHPAZIC-UHFFFAOYSA-N	-2	3	450.517	2.975	40	0		JFABHL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3)cc2)n1	ZINC000020045480	555616219	/nfs/dbraw/zinc/61/62/19/555616219.db2.gz	LBBNRHQDPDBHGJ-UHFFFAOYSA-N	-2	3	475.552	2.518	40	0		JFABHL
CCc1ccc(N[C@H]2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])S2)cc1	ZINC000408785559	570042907	/nfs/dbraw/zinc/04/29/07/570042907.db2.gz	HLHMETISXFDLDJ-BVPUGHKCSA-N	-2	3	452.561	2.756	40	0		JFABHL
CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1	ZINC000020485784	521684313	/nfs/dbraw/zinc/68/43/13/521684313.db2.gz	LDIOEFLHTLDZNA-UHFFFAOYSA-N	-2	3	475.552	2.600	40	0		JFABHL
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)ccc1OC	ZINC000013677314	555568068	/nfs/dbraw/zinc/56/80/68/555568068.db2.gz	HERYAUMNVPMXLQ-UHFFFAOYSA-N	-2	3	489.575	2.965	40	0		JFABHL
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)ccc1OC	ZINC000013682258	555575678	/nfs/dbraw/zinc/57/56/78/555575678.db2.gz	XDYIXFBDECYQPW-UHFFFAOYSA-N	-2	3	489.575	2.965	40	0		JFABHL
CCN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)[O-])cc32)CC1	ZINC000036353725	569771486	/nfs/dbraw/zinc/77/14/86/569771486.db2.gz	FBKKLGNUIYPGHR-LLGFUMIMSA-N	-2	3	454.527	2.537	40	0		JFABHL
CCc1ccc(N[C@@H]2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])S2)cc1	ZINC000408785562	570042992	/nfs/dbraw/zinc/04/29/92/570042992.db2.gz	HLHMETISXFDLDJ-UJMFKKDNSA-N	-2	3	452.561	2.756	40	0		JFABHL
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(Cl)c1	ZINC000030862185	556382133	/nfs/dbraw/zinc/38/21/33/556382133.db2.gz	YLOCZROGUNZVPO-UHFFFAOYSA-N	-2	3	481.943	2.555	40	0		JFABHL
CC(C)c1nc(Cc2ccc([N-]S(=O)(=O)c3ccc([N-]S(C)(=O)=O)cc3)cc2)no1	ZINC000223021620	569896995	/nfs/dbraw/zinc/89/69/95/569896995.db2.gz	OXDHHSJRSIOTEO-UHFFFAOYSA-N	-2	3	450.542	2.956	40	0		JFABHL
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1Cl	ZINC000020490306	525219151	/nfs/dbraw/zinc/21/91/51/525219151.db2.gz	UZBJDJVGWWAFGY-UHFFFAOYSA-N	-2	3	481.943	2.555	40	0		JFABHL
Nc1nc(-c2ccccc2)c(CCCNc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000008616329	527558344	/nfs/dbraw/zinc/55/83/44/527558344.db2.gz	JNHCEXJDMMDIAN-LJQANCHMSA-N	-3	3	493.520	2.524	40	0		JFABHL
CCN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)[O-])cc32)CC1	ZINC000036353730	569771499	/nfs/dbraw/zinc/77/14/99/569771499.db2.gz	FBKKLGNUIYPGHR-XGHQBKJUSA-N	-2	3	454.527	2.537	40	0		JFABHL
COC(=O)c1cc(NC(=O)c2cc(NCC(=O)[O-])c3ccccc3c2[O-])cc(C(=O)OC)c1	ZINC000016194027	521888085	/nfs/dbraw/zinc/88/80/85/521888085.db2.gz	OQKSWXXZRVCCFS-UHFFFAOYSA-N	-2	3	452.419	2.867	40	0		JFABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1Br	ZINC000020461667	525085099	/nfs/dbraw/zinc/08/50/99/525085099.db2.gz	USPKIGXGQAMYIO-UHFFFAOYSA-N	-2	3	499.368	2.849	40	0		JFABHL
CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000408701603	570022039	/nfs/dbraw/zinc/02/20/39/570022039.db2.gz	AXJAOPCOOMKAKT-UHFFFAOYSA-N	-2	3	466.566	2.958	40	0		JFABHL
CO[C@H](CC(c1c([O-])cc2cc(C)oc(=O)c2c1O)c1c([O-])cc2cc(C)oc(=O)c2c1O)C(=O)[O-]	ZINC000031166403	291485845	/nfs/dbraw/zinc/48/58/45/291485845.db2.gz	DYFXVIVUWANJGN-MRXNPFEDSA-N	-3	3	498.440	2.960	40	0	biogenic,in-vitro	JFABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1	ZINC000038756481	522047585	/nfs/dbraw/zinc/04/75/85/522047585.db2.gz	ZAVOGBLLXXMDNJ-UHFFFAOYSA-N	-2	3	461.521	2.611	40	0		JFABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1	ZINC000020490902	522049026	/nfs/dbraw/zinc/04/90/26/522049026.db2.gz	IJJRCGQXLXQXAY-UHFFFAOYSA-N	-2	3	461.521	2.611	40	0		JFABHL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)c(Cl)c3)cc2)n1	ZINC000022529939	525698870	/nfs/dbraw/zinc/69/88/70/525698870.db2.gz	RKQFLWIRPOQUGG-UHFFFAOYSA-N	-2	3	495.970	2.863	40	0		JFABHL
CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1	ZINC000020107556	555641528	/nfs/dbraw/zinc/64/15/28/555641528.db2.gz	BZPIXIZMFACOJM-UHFFFAOYSA-N	-2	3	489.579	2.908	40	0		JFABHL
CCN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)[O-])ccc32)CC1	ZINC000036365960	569772929	/nfs/dbraw/zinc/77/29/29/569772929.db2.gz	DVWWEPMISUZXGE-BBTUJRGHSA-N	-2	3	454.527	2.537	40	0		JFABHL
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)ccc1OC	ZINC000013680881	555573425	/nfs/dbraw/zinc/57/34/25/555573425.db2.gz	IZJFZXZHOKIWJF-UHFFFAOYSA-N	-2	3	475.548	2.656	40	0		JFABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1	ZINC000020111683	555648615	/nfs/dbraw/zinc/64/86/15/555648615.db2.gz	MDJQKGNQGLSNEZ-UHFFFAOYSA-N	-2	3	490.563	2.623	40	0		JFABHL
O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccccc1O)c1c([O-])c2ccc([O-])cc2oc1=O	ZINC000002099634	554041986	/nfs/dbraw/zinc/04/19/86/554041986.db2.gz	VSVOKBSLZNMNRF-SEJPIABJSA-N	-4	3	460.394	2.723	40	0		JFABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000216482063	569879073	/nfs/dbraw/zinc/87/90/73/569879073.db2.gz	GWPCSYNSCVNERN-UHFFFAOYSA-N	-2	3	467.550	2.672	40	0		JFABHL
CO[C@@H](CC(c1c([O-])cc2cc(C)oc(=O)c2c1O)c1c([O-])cc2cc(C)oc(=O)c2c1O)C(=O)[O-]	ZINC000031166400	556393796	/nfs/dbraw/zinc/39/37/96/556393796.db2.gz	DYFXVIVUWANJGN-INIZCTEOSA-N	-3	3	498.440	2.960	40	0	biogenic,in-vitro	JFABHL
O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1	ZINC000225080396	569973600	/nfs/dbraw/zinc/97/36/00/569973600.db2.gz	MZKBCBZRAVRORG-UHFFFAOYSA-N	-2	3	485.543	2.942	40	0		JFABHL
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)ccc1OC	ZINC000013678117	555569220	/nfs/dbraw/zinc/56/92/20/555569220.db2.gz	XRICLTIPTNCPNB-UHFFFAOYSA-N	-2	3	493.538	2.796	40	0		JFABHL
CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1	ZINC000020485502	521684160	/nfs/dbraw/zinc/68/41/60/521684160.db2.gz	FNRFHBPCWWUMMF-UHFFFAOYSA-N	-2	3	460.537	2.896	40	0		JFABHL
CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1	ZINC000030873784	556386083	/nfs/dbraw/zinc/38/60/83/556386083.db2.gz	IFQBZAWBAGCMRS-UHFFFAOYSA-N	-2	3	460.537	2.896	40	0		JFABHL
O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1	ZINC000038772274	569807645	/nfs/dbraw/zinc/80/76/45/569807645.db2.gz	HPRAARFPDSWFBX-UHFFFAOYSA-N	-2	3	472.548	2.810	40	0		JFABHL
Nc1nc(-c2ccccc2)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000008616328	527557743	/nfs/dbraw/zinc/55/77/43/527557743.db2.gz	JNHCEXJDMMDIAN-IBGZPJMESA-N	-3	3	493.520	2.524	40	0		JFABHL
CCN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)[O-])ccc32)CC1	ZINC000036365956	569773029	/nfs/dbraw/zinc/77/30/29/569773029.db2.gz	DVWWEPMISUZXGE-LVCYWYKZSA-N	-2	3	454.527	2.537	40	0		JFABHL
CCc1ccc(N[C@H]2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])S2)cc1	ZINC000408785560	570043006	/nfs/dbraw/zinc/04/30/06/570043006.db2.gz	HLHMETISXFDLDJ-CYZVLCJZSA-N	-2	3	452.561	2.756	40	0		JFABHL