smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1cccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3cccc(C(=O)[O-])c3)c3cccc4c3c2NC4=O)c1	ZINC000001926362	551734804	/nfs/dbraw/zinc/73/48/04/551734804.db2.gz	XOWXQFSFRYAQEG-UHFFFAOYSA-N	-4	1	567.557	3.404	40	0		KGABML
C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)=NC1=O	ZINC000003983911	1060053536	/nfs/dbraw/zinc/05/35/36/1060053536.db2.gz	RCNSAJSGRJSBKK-NSQVQWHSSA-N	-2	1	582.657	3.060	40	0		KGABML
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)c2)cc(C(=O)OC)c1	ZINC000006088710	552530443	/nfs/dbraw/zinc/53/04/43/552530443.db2.gz	NEGVXHYEEPOTQO-UHFFFAOYSA-N	-2	1	572.935	3.213	40	0		KGABML
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)n1	ZINC000020488218	553659433	/nfs/dbraw/zinc/65/94/33/553659433.db2.gz	BICRBTPTKCEVML-UHFFFAOYSA-N	-2	1	515.617	3.130	40	0		KGABML
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000020492879	553666071	/nfs/dbraw/zinc/66/60/71/553666071.db2.gz	IAXBXGJJFPRDDB-UHFFFAOYSA-N	-2	1	509.569	3.331	40	0		KGABML
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000022513718	553743337	/nfs/dbraw/zinc/74/33/37/553743337.db2.gz	TVVYRROWRPOKKZ-UHFFFAOYSA-N	-2	1	509.569	3.331	40	0		KGABML
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3[O-])cc2)nc(OC)n1	ZINC000028467382	1060055130	/nfs/dbraw/zinc/05/51/30/1060055130.db2.gz	OIHLJGNWSOFAOC-UHFFFAOYSA-N	-2	1	509.338	3.015	40	0		KGABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1C(=O)N1CCC(C)CC1	ZINC000059924337	554475288	/nfs/dbraw/zinc/47/52/88/554475288.db2.gz	QLMNOGQMZDQYOQ-UHFFFAOYSA-N	-2	1	559.670	3.267	40	0		KGABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1C(=O)N1CCCCC1	ZINC000060028244	554491387	/nfs/dbraw/zinc/49/13/87/554491387.db2.gz	ZLOZSVAFURWBJA-UHFFFAOYSA-N	-2	1	559.670	3.330	40	0		KGABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1C(=O)N1CCCCCC1	ZINC000060028518	554493172	/nfs/dbraw/zinc/49/31/72/554493172.db2.gz	APEVKYSHKKLTHZ-UHFFFAOYSA-N	-2	1	545.643	3.103	40	0		KGABML
O=C([O-])c1ccc(CN(Cc2ccc(C(=O)[O-])cc2)[C@@H]2CO[C@H](CNC(=O)Nc3ccccc3)[C@H]2O)cc1	ZINC000077263608	553655138	/nfs/dbraw/zinc/65/51/38/553655138.db2.gz	XBPOKDYOYOPUKN-SDHSZQHLSA-N	-2	1	519.554	3.035	40	0	biogenic,in-vitro	KGABML
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100036978	554191200	/nfs/dbraw/zinc/19/12/00/554191200.db2.gz	RSACXXGOTLKZHK-PMACEKPBSA-N	-2	1	612.483	3.479	40	0		KGABML
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100036978	554191199	/nfs/dbraw/zinc/19/11/99/554191199.db2.gz	RSACXXGOTLKZHK-PMACEKPBSA-N	-3	1	612.483	3.479	40	0		KGABML
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100036985	554191180	/nfs/dbraw/zinc/19/11/80/554191180.db2.gz	RSACXXGOTLKZHK-WOJBJXKFSA-N	-2	1	612.483	3.479	40	0		KGABML
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100036985	554191179	/nfs/dbraw/zinc/19/11/79/554191179.db2.gz	RSACXXGOTLKZHK-WOJBJXKFSA-N	-3	1	612.483	3.479	40	0		KGABML
O=C([O-])c1ccc(COc2c(I)cc(/C=C3/NC(=O)[N-]C3=O)cc2I)cc1	ZINC000100377697	554360949	/nfs/dbraw/zinc/36/09/49/554360949.db2.gz	UEOZNJFNUHCZFR-VGOFMYFVSA-N	-2	1	590.111	3.353	40	0		KGABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1C(=O)N1CCCCCC1	ZINC000139685308	571453415	/nfs/dbraw/zinc/45/34/15/571453415.db2.gz	RUVPCWFYIFEEIU-UHFFFAOYSA-N	-2	1	559.670	3.411	40	0		KGABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1C(=O)N1CCCCC1	ZINC000215972550	571590045	/nfs/dbraw/zinc/59/00/45/571590045.db2.gz	IOTOKTHJINUBBI-UHFFFAOYSA-N	-2	1	530.628	3.318	40	0		KGABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1C(=O)N1CCCCC1	ZINC000216014500	571591831	/nfs/dbraw/zinc/59/18/31/571591831.db2.gz	KZDGMZJQRLLMKJ-UHFFFAOYSA-N	-2	1	545.643	3.021	40	0		KGABML
CCc1nc(SC(=Cc2cc(I)cc(I)c2[O-])C(=O)[O-])n[nH]1	ZINC000408631888	572288204	/nfs/dbraw/zinc/28/82/04/572288204.db2.gz	MVYGWLDHYXYYIO-WTKPLQERSA-N	-2	1	543.124	3.500	40	0		KGABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1C(=O)N1CCCCC1	ZINC000408693452	1059691621	/nfs/dbraw/zinc/69/16/21/1059691621.db2.gz	VGIVVHFYMDEJIV-UHFFFAOYSA-N	-2	1	536.657	3.379	40	0		KGABML
Cc1n[nH]c(SC(=Cc2cc(I)c([O-])c(I)c2)C(=O)[O-])n1	ZINC000409189734	1059064670	/nfs/dbraw/zinc/06/46/70/1059064670.db2.gz	HXQVMGJZUKDCQO-WTKPLQERSA-N	-2	1	529.097	3.246	40	0		KGABML