smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000001616624	204015326	/nfs/dbraw/zinc/01/53/26/204015326.db2.gz	QGWRMTHFAZVWAM-WDSKDSINSA-N	-2	0	355.325	-3.248	50	0	in-vivo	FAAARL
[NH3+][C@@H](CCC(=O)N[C@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000001616625	204015547	/nfs/dbraw/zinc/01/55/47/204015547.db2.gz	QGWRMTHFAZVWAM-NTSWFWBYSA-N	-2	0	355.325	-3.248	50	0	in-vivo	FAAARL
[NH3+][C@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000001616626	204014804	/nfs/dbraw/zinc/01/48/04/204014804.db2.gz	QGWRMTHFAZVWAM-RITPCOANSA-N	-2	0	355.325	-3.248	50	0		FAAARL
[NH3+][C@H](CCC(=O)N[C@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000001616627	482528866	/nfs/dbraw/zinc/52/88/66/482528866.db2.gz	QGWRMTHFAZVWAM-PHDIDXHHSA-N	-2	0	355.325	-3.248	50	0		FAAARL
Cn1c([O-])c(S(=O)c2c([O-])n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O	ZINC000001872264	206897199	/nfs/dbraw/zinc/89/71/99/206897199.db2.gz	DBNAQVKZWRWUHQ-UHFFFAOYSA-N	-2	0	358.332	-2.941	50	0		FAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000002159505	482529301	/nfs/dbraw/zinc/52/93/01/482529301.db2.gz	RQFCJASXJCIDSX-UUOKFMHZSA-N	-2	0	363.223	-2.570	50	0	endogenous,in-man	FAAARL
O=C([O-])CCN1CN2C(=O)N3CN(CCC(=O)[O-])CN4C(=O)N(C1)C2C34	ZINC000002228293	210385319	/nfs/dbraw/zinc/38/53/19/210385319.db2.gz	YNWDYTBNVAAEFF-UHFFFAOYSA-N	-2	0	368.350	-1.476	50	0		FAAARL
O=C([O-])CCn1c(=O)c2cc3c(cc2c1=O)c(=O)n(CCC(=O)[O-])c3=O	ZINC000002934648	482531160	/nfs/dbraw/zinc/53/11/60/482531160.db2.gz	IOZZQVJPSHEBFG-UHFFFAOYSA-N	-2	0	360.278	-1.138	50	0		FAAARL
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003927870	482532489	/nfs/dbraw/zinc/53/24/89/482532489.db2.gz	GIUYCYHIANZCFB-FJFJXFQQSA-N	-2	0	365.214	-1.724	50	0	fda	FAAARL
O=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004095542	204120685	/nfs/dbraw/zinc/12/06/85/204120685.db2.gz	KYOBSHFOBAOFBF-XVFCMESISA-N	-3	0	368.191	-3.037	50	0	endogenous,in-man	FAAARL
O=c1[nH]c2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000004228292	482532965	/nfs/dbraw/zinc/53/29/65/482532965.db2.gz	DCTLYFZHFGENCW-UUOKFMHZSA-N	-2	0	364.207	-2.859	50	0	endogenous,in-man	FAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1	ZINC000004807333	483284180	/nfs/dbraw/zinc/28/41/80/483284180.db2.gz	ZDPUTNZENXVHJC-UUOKFMHZSA-N	-2	0	363.223	-2.739	50	0	in-vivo	FAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1	ZINC000005224737	483283674	/nfs/dbraw/zinc/28/36/74/483283674.db2.gz	WTIFIAZWCCBCGE-UUOKFMHZSA-N	-2	0	363.223	-2.157	50	0	in-vivo	FAAARL
Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000009334496	483732270	/nfs/dbraw/zinc/73/22/70/483732270.db2.gz	RQFCJASXJCIDSX-HJGQOHIQSA-N	-2	0	363.223	-2.570	50	0		FAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2OP(=O)([O-])[O-])c(=O)[nH]1	ZINC000012501360	263370785	/nfs/dbraw/zinc/37/07/85/263370785.db2.gz	WTIFIAZWCCBCGE-FJFJXFQQSA-N	-2	0	363.223	-2.570	50	0		FAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000012501413	210138484	/nfs/dbraw/zinc/13/84/84/210138484.db2.gz	RQFCJASXJCIDSX-FJFJXFQQSA-N	-2	0	363.223	-2.570	50	0	biogenic,in-vitro	FAAARL
Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@H]2SC1	ZINC000012652346	220016075	/nfs/dbraw/zinc/01/60/75/220016075.db2.gz	YTUNICCSPPTMJY-GPXNAGAYSA-N	-2	0	371.400	-1.858	50	0	in-vitro	FAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000012958448	482704207	/nfs/dbraw/zinc/70/42/07/482704207.db2.gz	RQFCJASXJCIDSX-GFRUICAKSA-N	-2	0	363.223	-2.570	50	0	biogenic,in-vitro	FAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1	ZINC000013544948	483143538	/nfs/dbraw/zinc/14/35/38/483143538.db2.gz	WTIFIAZWCCBCGE-FTWQFJAYSA-N	-2	0	363.223	-2.570	50	0		FAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000016546189	220186505	/nfs/dbraw/zinc/18/65/05/220186505.db2.gz	RQFCJASXJCIDSX-FTWQFJAYSA-N	-2	0	363.223	-2.570	50	0	biogenic,in-vitro	FAAARL
O=S(=O)([O-])C[C@@H](O)CN1CCN(C[C@H](O)CS(=O)(=O)[O-])CC1	ZINC000019370490	482546542	/nfs/dbraw/zinc/54/65/42/482546542.db2.gz	LVQFQZZGTZFUNF-UWVGGRQHSA-N	-2	0	362.426	-2.899	50	0	in-vitro	FAAARL
O=S(=O)([O-])C[C@H](O)CN1CCN(C[C@@H](O)CS(=O)(=O)[O-])CC1	ZINC000019370493	482547077	/nfs/dbraw/zinc/54/70/77/482547077.db2.gz	LVQFQZZGTZFUNF-NXEZZACHSA-N	-2	0	362.426	-2.899	50	0	in-vitro	FAAARL
O=S(=O)([O-])C[C@H](O)CN1CCN(C[C@H](O)CS(=O)(=O)[O-])CC1	ZINC000022594053	482548122	/nfs/dbraw/zinc/54/81/22/482548122.db2.gz	LVQFQZZGTZFUNF-AOOOYVTPSA-N	-2	0	362.426	-2.899	50	0	in-vitro	FAAARL
O=C([O-])CN1CCN(Cc2nc(C(=O)[O-])co2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077354184	571208742	/nfs/dbraw/zinc/20/87/42/571208742.db2.gz	HFMCDTUFKGVDLX-VHSXEESVSA-N	-2	0	359.360	-1.259	50	0		FAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2OP(=O)([O-])[O-])c(=O)[nH]1	ZINC000079405430	482707685	/nfs/dbraw/zinc/70/76/85/482707685.db2.gz	WTIFIAZWCCBCGE-GFRUICAKSA-N	-2	0	363.223	-2.570	50	0		FAAARL
O=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000100351015	482651751	/nfs/dbraw/zinc/65/17/51/482651751.db2.gz	KYOBSHFOBAOFBF-CCXZUQQUSA-N	-3	0	368.191	-3.037	50	0		FAAARL
O=C([O-])CC[C@H](NC(=O)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000217513646	206759354	/nfs/dbraw/zinc/75/93/54/206759354.db2.gz	TYEUELXPMRWJMX-BQBZGAKWSA-N	-4	0	362.291	-1.755	50	0		FAAARL
O=C([O-])CN1C(=O)N[C@H]2O[C@@H]([C@H]3O[C@H]4NC(=O)N(CC(=O)[O-])[C@H]4O3)O[C@H]21	ZINC000217586136	482887103	/nfs/dbraw/zinc/88/71/03/482887103.db2.gz	JXEBQWMUDMAGTM-UXOIPIPASA-N	-2	0	374.262	-2.744	50	0		FAAARL
O=C([O-])CC[C@@H](NC(=O)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000225956904	222880508	/nfs/dbraw/zinc/88/05/08/222880508.db2.gz	TYEUELXPMRWJMX-KNVOCYPGSA-N	-4	0	362.291	-1.755	50	0		FAAARL
O=C([O-])CC[C@@H](NC(=O)CC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000225956918	222880561	/nfs/dbraw/zinc/88/05/61/222880561.db2.gz	TYEUELXPMRWJMX-RNFRBKRXSA-N	-4	0	362.291	-1.755	50	0		FAAARL
O=C([O-])CN1C(=O)N[C@@H]2O[C@H]([C@@H]3O[C@@H]4NC(=O)N(CC(=O)[O-])[C@H]4O3)O[C@H]21	ZINC000252383331	482702361	/nfs/dbraw/zinc/70/23/61/482702361.db2.gz	JXEBQWMUDMAGTM-ANUQAYGMSA-N	-2	0	374.262	-2.744	50	0		FAAARL
O=C([O-])CN1C(=O)N[C@@H]2O[C@H]([C@H]3O[C@@H]4[C@@H](NC(=O)N4CC(=O)[O-])O3)O[C@H]21	ZINC000252383334	222967404	/nfs/dbraw/zinc/96/74/04/222967404.db2.gz	JXEBQWMUDMAGTM-PIAOCPBHSA-N	-2	0	374.262	-2.744	50	0		FAAARL
O=C([O-])CN1C(=O)N[C@@H]2O[C@H]([C@@H]3O[C@@H]4NC(=O)N(CC(=O)[O-])[C@H]4O3)O[C@@H]21	ZINC000252383336	483531186	/nfs/dbraw/zinc/53/11/86/483531186.db2.gz	JXEBQWMUDMAGTM-WBBBMGQGSA-N	-2	0	374.262	-2.744	50	0		FAAARL
O=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000256689713	223003202	/nfs/dbraw/zinc/00/32/02/223003202.db2.gz	KYOBSHFOBAOFBF-PXBUCIJWSA-N	-3	0	368.191	-2.624	50	0		FAAARL
O=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000256689719	223003398	/nfs/dbraw/zinc/00/33/98/223003398.db2.gz	KYOBSHFOBAOFBF-YDKYIBAVSA-N	-3	0	368.191	-2.624	50	0		FAAARL