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-])C[C@H](NC(=O)CNC(=O)c1cncc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Cl)cc(Br)c1O	ZINC000001553592	561677523	/nfs/dbraw/zinc/67/75/23/561677523.db2.gz	IJCLIKANGQOCLK-INIZCTEOSA-N	0	1	569.800	0.997	1	10		KCCFMN
CO[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2OC)c2c(O)c3c(cc2C(=O)[C@@]1(C)O)C(=O)c1cccc(O)c1C3=O	ZINC000005553800	560202358	/nfs/dbraw/zinc/20/23/58/560202358.db2.gz	PGCZNTNNZCKKFG-AKGBAJOYSA-N	0	1	544.509	0.375	1	10	in-vitro	KCCFMN
CO[C@@H]1[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2OC)c2c(O)c3c(cc2C(=O)[C@@]1(C)O)C(=O)c1cccc(O)c1C3=O	ZINC000005553804	560202373	/nfs/dbraw/zinc/20/23/73/560202373.db2.gz	PGCZNTNNZCKKFG-JIGNVKNBSA-N	0	1	544.509	0.375	1	10	in-vitro	KCCFMN
CO[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2OC)c2c(O)c3c(cc2C(=O)[C@@]1(C)O)C(=O)c1cccc(O)c1C3=O	ZINC000005553807	560202366	/nfs/dbraw/zinc/20/23/66/560202366.db2.gz	PGCZNTNNZCKKFG-SHVPLXCVSA-N	0	1	544.509	0.375	1	10	in-vitro	KCCFMN
CO[C@@H]1[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2OC)c2c(O)c3c(cc2C(=O)[C@@]1(C)O)C(=O)c1cccc(O)c1C3=O	ZINC000005553809	560202331	/nfs/dbraw/zinc/20/23/31/560202331.db2.gz	PGCZNTNNZCKKFG-PJURQJKPSA-N	0	1	544.509	0.375	1	10	in-vitro	KCCFMN
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C=C4NC(N)=NC4=O)cc3)CC2)ccc1O	ZINC000028095619	561900775	/nfs/dbraw/zinc/90/07/75/561900775.db2.gz	ZESZFZAGJRRLFK-AFHVAHMMSA-N	0	1	514.608	0.841	1	10		KCCFMN
CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+]C2CCN(c3ccc(C=C4NC(N)=NC4=O)cc3)CC2)ccc1O	ZINC000028095623	561900818	/nfs/dbraw/zinc/90/08/18/561900818.db2.gz	ZESZFZAGJRRLFK-ZRELAVNMSA-N	0	1	514.608	0.841	1	10		KCCFMN
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cncc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Br)cc(Cl)c1O	ZINC000028714269	561954949	/nfs/dbraw/zinc/95/49/49/561954949.db2.gz	QJRITOQZSDZOAP-INIZCTEOSA-N	0	1	569.800	0.997	1	10		KCCFMN
O=C1c2ccccc2C(=O)c2c(NCCCN(CCO)CCO)ccc(NCCCN(CCO)CCO)c21	ZINC000029546563	562029961	/nfs/dbraw/zinc/02/99/61/562029961.db2.gz	FCEQXEPJANMTHA-UHFFFAOYSA-N	0	1	528.650	0.639	1	10		KCCFMN
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c(O)c3c(cc2C(=O)[C@](C)(O)[C@H]1OC)C(=O)c1cccc(O)c1C3=O	ZINC000034801812	562041447	/nfs/dbraw/zinc/04/14/47/562041447.db2.gz	PGCZNTNNZCKKFG-BOIVZTJBSA-N	0	1	544.509	0.375	1	10		KCCFMN
CO[C@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c(O)c3c(cc2C(=O)[C@](C)(O)[C@H]1OC)C(=O)c1cccc(O)c1C3=O	ZINC000034801814	562041520	/nfs/dbraw/zinc/04/15/20/562041520.db2.gz	PGCZNTNNZCKKFG-ISCBHMRUSA-N	0	1	544.509	0.375	1	10		KCCFMN
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c(O)c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1ccc(N(C)C)c(O)c1C3=O	ZINC000034801816	562041490	/nfs/dbraw/zinc/04/14/90/562041490.db2.gz	FLSKAQHICLBKFX-FNHSESPTSA-N	0	1	587.578	0.441	1	10		KCCFMN
CO[C@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c(O)c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1ccc(N(C)C)c(O)c1C3=O	ZINC000034801818	562041469	/nfs/dbraw/zinc/04/14/69/562041469.db2.gz	FLSKAQHICLBKFX-QBXNCHCTSA-N	0	1	587.578	0.441	1	10		KCCFMN
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c(O)c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1cccc(O)c1C3=O	ZINC000034801820	562041459	/nfs/dbraw/zinc/04/14/59/562041459.db2.gz	PGCZNTNNZCKKFG-WVEARYDBSA-N	0	1	544.509	0.375	1	10		KCCFMN
CO[C@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c(O)c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1cccc(O)c1C3=O	ZINC000034801822	562041482	/nfs/dbraw/zinc/04/14/82/562041482.db2.gz	PGCZNTNNZCKKFG-CBWDNHTMSA-N	0	1	544.509	0.375	1	10		KCCFMN
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c(O)c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1c(N(C)C)cc(N(C)C)c(O)c1C3=O	ZINC000043860871	562651070	/nfs/dbraw/zinc/65/10/70/562651070.db2.gz	BSROGOBTKDPHJQ-FIJDQKNCSA-N	0	1	630.647	0.507	1	10		KCCFMN
CO[C@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c(O)c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1c(N(C)C)cc(N(C)C)c(O)c1C3=O	ZINC000043860875	562651068	/nfs/dbraw/zinc/65/10/68/562651068.db2.gz	BSROGOBTKDPHJQ-GPLVQYARSA-N	0	1	630.647	0.507	1	10		KCCFMN
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1c2c(O)c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1cccc(O)c1C3=N	ZINC000049783939	562683375	/nfs/dbraw/zinc/68/33/75/562683375.db2.gz	FCNMLVQYLQQPOH-FBAKCHIYSA-N	0	1	543.525	0.560	1	10		KCCFMN
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1c2c(O)c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1cccc(O)c1C3=O	ZINC000049784525	562683614	/nfs/dbraw/zinc/68/36/14/562683614.db2.gz	PGCZNTNNZCKKFG-LJUYJRHKSA-N	0	1	544.509	0.375	1	10		KCCFMN
CC(=O)OC[C@H]1O[C@@H](Oc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084336756	562742827	/nfs/dbraw/zinc/74/28/27/562742827.db2.gz	POPQBEKIQZSVDA-XQWURTRYSA-N	0	1	562.484	0.738	1	10		KCCFMN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084339032	562742866	/nfs/dbraw/zinc/74/28/66/562742866.db2.gz	OUIKYOJILBXVGO-XQWURTRYSA-N	0	1	562.484	0.738	1	10		KCCFMN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084339038	562742829	/nfs/dbraw/zinc/74/28/29/562742829.db2.gz	OUIKYOJILBXVGO-UNNUSUAFSA-N	0	1	562.484	0.738	1	10		KCCFMN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084848722	562753057	/nfs/dbraw/zinc/75/30/57/562753057.db2.gz	FOMHFKHKGXZTRL-XQWURTRYSA-N	0	1	578.483	0.444	1	10		KCCFMN
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C=C2C(=O)NC(=O)NC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084854255	562753055	/nfs/dbraw/zinc/75/30/55/562753055.db2.gz	RJEQRDPORNCKDC-XQWURTRYSA-N	0	1	562.484	0.738	1	10		KCCFMN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)NC(=O)NC3=O)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084858061	562753091	/nfs/dbraw/zinc/75/30/91/562753091.db2.gz	CYFFQCMYQPTLPD-XQWURTRYSA-N	0	1	578.483	0.444	1	10		KCCFMN
C[NH2+]Cc1c(C)cc2c(c1[O-])C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O	ZINC000085568965	291658839	/nfs/dbraw/zinc/65/88/39/291658839.db2.gz	BJSCGVKNLZALBE-UQWSKINBSA-N	0	1	609.632	0.363	1	10	biogenic,in-vitro	KCCFMN
COc1cc(O[C@@H]2O[C@H](CO)[C@](O)(CCc3ccnc(N)c3)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	ZINC000085568980	291666591	/nfs/dbraw/zinc/66/65/91/291666591.db2.gz	QRIKSQHANUGHAA-ZIWKWMIOSA-N	0	1	566.563	0.644	1	10	biogenic,in-vitro	KCCFMN
CC1C=C2C(=O)c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@](O)(CCc5ccnc(N)c5)[C@H]4O)c3C(=O)C2=C(O)C1	ZINC000085592425	291652857	/nfs/dbraw/zinc/65/28/57/291652857.db2.gz	ZKPALYFBRMVVPF-CDJPILQOSA-N	0	1	538.553	0.859	1	10	biogenic,in-vitro	KCCFMN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1	ZINC000095749622	562788835	/nfs/dbraw/zinc/78/88/35/562788835.db2.gz	DJEFXYVVRUAFEB-KYZOVJJKSA-N	0	1	571.579	0.604	1	10		KCCFMN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@@H](C)O1	ZINC000100373994	562806887	/nfs/dbraw/zinc/80/68/87/562806887.db2.gz	DJEFXYVVRUAFEB-BKDDMOKXSA-N	0	1	571.579	0.604	1	10		KCCFMN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N(C)CCOCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1	ZINC000169297184	562852499	/nfs/dbraw/zinc/85/24/99/562852499.db2.gz	FXRNASVBHWVWOC-WUOPXZCYSA-N	0	1	745.731	0.443	1	10		KCCFMN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CN(C)C)[C@H](O)[C@H](C)O1	ZINC000169325860	562857682	/nfs/dbraw/zinc/85/76/82/562857682.db2.gz	NXPNLFUCAWOADE-WFIXBFCKSA-N	0	1	612.632	0.748	1	10		KCCFMN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N(C)CCOCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1	ZINC000299845418	562889481	/nfs/dbraw/zinc/88/94/81/562889481.db2.gz	FXRNASVBHWVWOC-BGIHXNRJSA-N	0	1	745.731	0.443	1	10		KCCFMN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N(C)CCOCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1	ZINC000299845419	562889485	/nfs/dbraw/zinc/88/94/85/562889485.db2.gz	FXRNASVBHWVWOC-MXJJTCCRSA-N	0	1	745.731	0.443	1	10		KCCFMN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N(C)CCOCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1	ZINC000299845420	562889490	/nfs/dbraw/zinc/88/94/90/562889490.db2.gz	FXRNASVBHWVWOC-PUMIUGMRSA-N	0	1	745.731	0.443	1	10		KCCFMN
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@H]1C[C@](C)(O)C(=O)c2cc3c(c(O)c21)C(=O)c1c(O)cccc1C3=O	ZINC000473125510	562899685	/nfs/dbraw/zinc/89/96/85/562899685.db2.gz	QKPNNIXAMOQQDF-OESHWEEYSA-N	0	1	514.483	0.750	1	10		KCCFMN