smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[n-]c(=O)c2c(cccc2[N+](=O)[O-])c1=O	ZINC000027192812	561843717	/nfs/dbraw/zinc/84/37/17/561843717.db2.gz	YPDKOVKBNBYIOS-BWOMAWGNSA-N	-1	0	672.696	-0.849	1	5		KBBFRM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[n-]c(=O)c2c(cccc2[N+](=O)[O-])c1=O)[C@@H](C)O)C(C)C	ZINC000028636301	561941258	/nfs/dbraw/zinc/94/12/58/561941258.db2.gz	AAKLLOMUJFZNEN-UEJHUWNQSA-N	-1	0	732.792	-0.510	1	5		KBBFRM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[n-]c(=O)c2c(cccc2[N+](=O)[O-])c1=O)[C@H](C)O)C(C)C	ZINC000028636304	561941274	/nfs/dbraw/zinc/94/12/74/561941274.db2.gz	AAKLLOMUJFZNEN-DYCPNOPFSA-N	-1	0	732.792	-0.510	1	5		KBBFRM
CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc([N+](=O)[O-])cc2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O	ZINC000028874615	561975213	/nfs/dbraw/zinc/97/52/13/561975213.db2.gz	USKVWRJCIFGODE-QYCMOUPQSA-N	-1	0	547.517	-0.301	1	5		KBBFRM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000029127889	562000351	/nfs/dbraw/zinc/00/03/51/562000351.db2.gz	RMWYNAVZNJDNNE-WBAQKLHDSA-N	-1	0	709.765	-0.436	1	5		KBBFRM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[n-]c(=O)c2c(cccc2[N+](=O)[O-])c1=O)[C@@H](C)O)C(C)C	ZINC000049776309	562679322	/nfs/dbraw/zinc/67/93/22/562679322.db2.gz	WLFJZNRFNKLNOW-BZKWJSMFSA-N	-1	0	730.776	-0.852	1	5		KBBFRM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[n-]c(=O)c2c(cccc2[N+](=O)[O-])c1=O)[C@H](C)O)C(C)C	ZINC000049776310	562679365	/nfs/dbraw/zinc/67/93/65/562679365.db2.gz	WLFJZNRFNKLNOW-QSGUCAJSSA-N	-1	0	730.776	-0.852	1	5		KBBFRM
CSCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccccc1N)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000049833010	562687417	/nfs/dbraw/zinc/68/74/17/562687417.db2.gz	ARJAXPOYPGBRMD-LRGYGIHKSA-N	-1	0	674.737	-0.928	1	5		KBBFRM
COc1c([O-])cc2c(=O)oc3c(OC)c(O[C@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c43	ZINC000070455331	560047354	/nfs/dbraw/zinc/04/73/54/560047354.db2.gz	KHTUHWMIAVJRJS-JTHWYAKESA-N	-1	0	506.372	-0.516	1	5	biogenic,in-vitro	KBBFRM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)c1ccccc1N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000095540793	562756006	/nfs/dbraw/zinc/75/60/06/562756006.db2.gz	FQVOZYJIUMARMY-DZYYUUKXSA-N	-1	0	758.830	-0.887	1	5		KBBFRM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000095607764	562783091	/nfs/dbraw/zinc/78/30/91/562783091.db2.gz	FWESMVVJULJCLI-WBAQKLHDSA-N	-1	0	754.762	-0.528	1	5		KBBFRM
C[C@H](NC(=O)[C@H](CO)NC(=O)c1ccccc1N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000095614934	562786960	/nfs/dbraw/zinc/78/69/60/562786960.db2.gz	HLJOHAUYIJFIAY-NARHFVKUSA-N	-1	0	746.778	-0.591	1	5		KBBFRM
O=C([O-])[C@H]1O[C@@H](Oc2ccc(COC(=O)Nc3nc4c(ncn4[C@H]4C[C@H](O)[C@@H](CO)O4)c(OCc4ccccc4)n3)cc2[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000096902602	562797486	/nfs/dbraw/zinc/79/74/86/562797486.db2.gz	NECTXGXIVUGPLS-BASHXTPZSA-N	-1	0	728.624	-0.026	1	5		KBBFRM
C[C@@](O)(CC(=O)[O-])CC(=O)OC[C@H]1O[C@@H](Oc2cnc3ccc(=O)n4c5ccccc5c2c34)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000299863598	562893878	/nfs/dbraw/zinc/89/38/78/562893878.db2.gz	LEQPGBPPUCRECO-HFWDXPBASA-N	-1	0	542.497	-0.216	1	5		KBBFRM
O=C([O-])[C@@H]1CCCN1[N+](=O)[N-]Oc1cc(ON=[N+](O)N2CCC[C@H]2C(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000377811660	562896068	/nfs/dbraw/zinc/89/60/68/562896068.db2.gz	WJJAOAFMZTXNDL-UWVGGRQHSA-P	-1	0	516.380	-0.414	1	5		KBBFRM
NC(=O)[C@@H]1CCCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)N1	ZINC000008691279	561707981	/nfs/dbraw/zinc/70/79/81/561707981.db2.gz	MQYHQKZJYSYJNN-KKUMJFAQSA-N	-1	0	634.384	-0.794	3	5		KBBFRM
NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(N)=O)NC1=O	ZINC000008691295	561707952	/nfs/dbraw/zinc/70/79/52/561707952.db2.gz	PGWGNDAQAFUIRP-VJANTYMQSA-N	-1	0	758.527	-0.920	3	5		KBBFRM
C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC1=O	ZINC000008691305	561708056	/nfs/dbraw/zinc/70/80/56/561708056.db2.gz	AOGLAEZZMUUIPI-HJIKLVIJSA-N	-1	0	590.331	-0.547	3	5		KBBFRM
NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(=O)N[C@H](CC(=O)[O-])C(N)=O)NC1=O	ZINC000008692065	561708144	/nfs/dbraw/zinc/70/81/44/561708144.db2.gz	PGWGNDAQAFUIRP-OKYOBFRVSA-N	-1	0	758.527	-0.920	3	5		KBBFRM
C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC1=O	ZINC000008829355	561708476	/nfs/dbraw/zinc/70/84/76/561708476.db2.gz	ZGQSSWKSAUDGIZ-HJIKLVIJSA-N	-1	0	591.315	-0.580	3	5		KBBFRM