smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000003869995	557501844	/nfs/dbraw/zinc/50/18/44/557501844.db2.gz	MMWCIQZXVOZEGG-SCCKRLBHSA-N	-6	0	420.093	-3.484	50	0	in-vitro	HAAARL
[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000003920510	569051751	/nfs/dbraw/zinc/05/17/51/569051751.db2.gz	PWCIUOASSAHGHI-FXQIFTODSA-N	-3	0	423.400	-2.475	50	0		HAAARL
O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000004095596	557513272	/nfs/dbraw/zinc/51/32/72/557513272.db2.gz	MMWCIQZXVOZEGG-MLQGYMEPSA-N	-6	0	420.093	-3.484	50	0	endogenous,in-man	HAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000004095598	557513259	/nfs/dbraw/zinc/51/32/59/557513259.db2.gz	MMWCIQZXVOZEGG-XJTPDSDZSA-N	-6	0	420.093	-3.484	50	0	endogenous,in-man	HAAARL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000004490939	557559376	/nfs/dbraw/zinc/55/93/76/557559376.db2.gz	XCCTYIAWTASOJW-XVFCMESISA-N	-3	0	404.161	-2.618	50	0	endogenous,in-man	HAAARL
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000008215624	557776017	/nfs/dbraw/zinc/77/60/17/557776017.db2.gz	ZWIADYZPOWUWEW-XVFCMESISA-N	-3	0	403.177	-2.329	50	0	endogenous,in-man	HAAARL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000008215882	557776052	/nfs/dbraw/zinc/77/60/52/557776052.db2.gz	UJLXYODCHAELLY-XLPZGREQSA-N	-3	0	402.189	-1.280	50	0	endogenous,in-man	HAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000012503564	1072654149	/nfs/dbraw/zinc/65/41/49/1072654149.db2.gz	MMWCIQZXVOZEGG-HRANUNHBSA-N	-6	0	420.093	-3.484	50	0		HAAARL
O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000012503566	1072654135	/nfs/dbraw/zinc/65/41/35/1072654135.db2.gz	MMWCIQZXVOZEGG-NTNHSIQDSA-N	-6	0	420.093	-3.484	50	0		HAAARL
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000012504414	558423770	/nfs/dbraw/zinc/42/37/70/558423770.db2.gz	ZWIADYZPOWUWEW-CCXZUQQUSA-N	-3	0	403.177	-2.329	50	0	in-vitro	HAAARL
[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H](CC(=O)[O-])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000013451235	560216861	/nfs/dbraw/zinc/21/68/61/560216861.db2.gz	PWCIUOASSAHGHI-BIIVOSGPSA-N	-3	0	423.400	-2.475	50	0	in-vitro	HAAARL
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)n1	ZINC000013548733	560219665	/nfs/dbraw/zinc/21/96/65/560219665.db2.gz	ZWIADYZPOWUWEW-PXBUCIJWSA-N	-3	0	403.177	-2.329	50	0	in-vitro	HAAARL
O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013556870	558540069	/nfs/dbraw/zinc/54/00/69/558540069.db2.gz	GKDKOMAJZATYAY-CNWJWELYSA-N	-6	0	420.093	-3.484	50	0	in-vitro	HAAARL
Cn1c([O-])c(C(c2cccnc2)c2c([O-])n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O	ZINC000015225639	1071619822	/nfs/dbraw/zinc/61/98/22/1071619822.db2.gz	NBUJEAMBXWLKFQ-UHFFFAOYSA-N	-2	0	401.379	-1.532	50	0		HAAARL
CNC(=O)CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-]	ZINC000021297783	571314903	/nfs/dbraw/zinc/31/49/03/571314903.db2.gz	RZESKRXOCXWCFX-UHFFFAOYSA-N	-2	0	419.435	-3.362	50	0	world	HAAARL
O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1	ZINC000022059268	558460524	/nfs/dbraw/zinc/46/05/24/558460524.db2.gz	WDLRUFUQRNWCPK-UHFFFAOYSA-N	-2	0	404.420	-2.454	50	0	fda	HAAARL
O=C([O-])CN1CCC[N@H+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1	ZINC000022872577	558518043	/nfs/dbraw/zinc/51/80/43/558518043.db2.gz	WTHDJYYROCOPPR-UHFFFAOYSA-N	-2	0	418.447	-2.064	50	0		HAAARL
O=S(=O)([O-])C[C@H](O)COc1cccc(OC[C@H](O)COS(=O)(=O)[O-])c1	ZINC000025665016	571315563	/nfs/dbraw/zinc/31/55/63/571315563.db2.gz	LVGASUSCPAWPSS-VHSXEESVSA-N	-2	0	402.399	-1.127	50	0		HAAARL
O=S(=O)([O-])C[C@H](O)COc1cccc(OC[C@@H](O)COS(=O)(=O)[O-])c1	ZINC000025665021	571315554	/nfs/dbraw/zinc/31/55/54/571315554.db2.gz	LVGASUSCPAWPSS-NXEZZACHSA-N	-2	0	402.399	-1.127	50	0		HAAARL
O=S(=O)([O-])C[C@@H](O)COc1cccc(OC[C@H](O)COS(=O)(=O)[O-])c1	ZINC000025665026	571315562	/nfs/dbraw/zinc/31/55/62/571315562.db2.gz	LVGASUSCPAWPSS-UWVGGRQHSA-N	-2	0	402.399	-1.127	50	0		HAAARL
O=S(=O)([O-])C[C@@H](O)COc1cccc(OC[C@@H](O)COS(=O)(=O)[O-])c1	ZINC000025665031	571315549	/nfs/dbraw/zinc/31/55/49/571315549.db2.gz	LVGASUSCPAWPSS-ZJUUUORDSA-N	-2	0	402.399	-1.127	50	0		HAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000026750262	1072667573	/nfs/dbraw/zinc/66/75/73/1072667573.db2.gz	MMWCIQZXVOZEGG-ACEPYNLWSA-N	-6	0	420.093	-3.484	50	0		HAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1O	ZINC000026750593	1072667635	/nfs/dbraw/zinc/66/76/35/1072667635.db2.gz	MMWCIQZXVOZEGG-ZIQZFLOESA-N	-6	0	420.093	-3.484	50	0		HAAARL
O=P([O-])([O-])O[C@H]1[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000026750597	1072667586	/nfs/dbraw/zinc/66/75/86/1072667586.db2.gz	MMWCIQZXVOZEGG-HFUFGVHDSA-N	-6	0	420.093	-3.484	50	0		HAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1O	ZINC000026750602	558664643	/nfs/dbraw/zinc/66/46/43/558664643.db2.gz	MMWCIQZXVOZEGG-YORTWTKJSA-N	-6	0	420.093	-3.484	50	0		HAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000027645762	558677813	/nfs/dbraw/zinc/67/78/13/558677813.db2.gz	MMWCIQZXVOZEGG-KCOWRGFASA-N	-6	0	420.093	-3.484	50	0		HAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000027645853	558677756	/nfs/dbraw/zinc/67/77/56/558677756.db2.gz	MMWCIQZXVOZEGG-AUXBGDPISA-N	-6	0	420.093	-3.484	50	0		HAAARL
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)n1	ZINC000033913782	569357777	/nfs/dbraw/zinc/35/77/77/569357777.db2.gz	ZWIADYZPOWUWEW-YDKYIBAVSA-N	-3	0	403.177	-2.329	50	0	in-vitro	HAAARL
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000033979245	558772596	/nfs/dbraw/zinc/77/25/96/558772596.db2.gz	UJLXYODCHAELLY-CSMHCCOUSA-N	-3	0	402.189	-1.280	50	0		HAAARL
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1O[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000034323705	569039333	/nfs/dbraw/zinc/03/93/33/569039333.db2.gz	BFCGPYPBXBAJMH-UAKXSSHOSA-N	-3	0	420.160	-3.263	50	0		HAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000034891245	1072673096	/nfs/dbraw/zinc/67/30/96/1072673096.db2.gz	MMWCIQZXVOZEGG-GTTIYYRPSA-N	-6	0	420.093	-3.484	50	0		HAAARL
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000040655887	527492200	/nfs/dbraw/zinc/49/22/00/527492200.db2.gz	XCCTYIAWTASOJW-PXBUCIJWSA-N	-3	0	404.161	-2.618	50	0	in-vitro	HAAARL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000040655889	527492459	/nfs/dbraw/zinc/49/24/59/527492459.db2.gz	XCCTYIAWTASOJW-YDKYIBAVSA-N	-3	0	404.161	-2.618	50	0	in-vitro	HAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000040690378	1072682258	/nfs/dbraw/zinc/68/22/58/1072682258.db2.gz	MMWCIQZXVOZEGG-JIGFOQOZSA-N	-6	0	420.093	-3.484	50	0		HAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]	ZINC000071792243	558912147	/nfs/dbraw/zinc/91/21/47/558912147.db2.gz	GKDKOMAJZATYAY-XCMZKKERSA-N	-6	0	420.093	-3.484	50	0	in-vitro	HAAARL
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1O[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000077031760	558999140	/nfs/dbraw/zinc/99/91/40/558999140.db2.gz	KWFLLVVFWHQBFW-UAKXSSHOSA-N	-3	0	419.176	-2.975	50	0		HAAARL
O=C([O-])CNC(=O)CNC(=O)CCCCCCC(=O)NCC(=O)NCC(=O)[O-]	ZINC000096024675	568686015	/nfs/dbraw/zinc/68/60/15/568686015.db2.gz	LDCHADQWAFSFRX-UHFFFAOYSA-N	-2	0	402.404	-2.039	50	0	in-vitro	HAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000100351450	1072792012	/nfs/dbraw/zinc/79/20/12/1072792012.db2.gz	MMWCIQZXVOZEGG-ZRLKHTKASA-N	-6	0	420.093	-3.484	50	0		HAAARL
Cn1c([O-])c(C(c2ccncc2)c2c([O-])n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O	ZINC000103759049	1070910661	/nfs/dbraw/zinc/91/06/61/1070910661.db2.gz	MLYRZJRVKPODSW-JTQLQIEISA-N	-2	0	401.379	-1.017	50	0		HAAARL
Cn1c([O-])c(C(c2ccncc2)c2c([O-])n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O	ZINC000103759053	1070910502	/nfs/dbraw/zinc/91/05/02/1070910502.db2.gz	MLYRZJRVKPODSW-SNVBAGLBSA-N	-2	0	401.379	-1.017	50	0		HAAARL
Nc1ccn([C@H]2O[C@@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)n1	ZINC000104864216	569350533	/nfs/dbraw/zinc/35/05/33/569350533.db2.gz	ZWIADYZPOWUWEW-PSQAKQOGSA-N	-3	0	403.177	-2.329	50	0		HAAARL
O=c1[n-]c(=O)c(Sc2nc3c(nc[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)n[nH]1	ZINC000238950472	569228796	/nfs/dbraw/zinc/22/87/96/569228796.db2.gz	YIARQZNWUTYCAO-IKHMEKARSA-N	-2	0	411.356	-2.109	50	0		HAAARL
O=c1[n-]c(=O)c(Sc2nc3c(nc[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)n[nH]1	ZINC000238950475	569228790	/nfs/dbraw/zinc/22/87/90/569228790.db2.gz	YIARQZNWUTYCAO-ZCZPFZIZSA-N	-2	0	411.356	-2.109	50	0		HAAARL
O=P([O-])([O-])OC1C(O)[C@@H](OP(=O)([O-])[O-])C(O)[C@@H](OP(=O)([O-])[O-])C1O	ZINC001501016356	1072552420	/nfs/dbraw/zinc/55/24/20/1072552420.db2.gz	RURWIJNHQMXJDV-UUNNEZMNSA-N	-6	0	420.093	-3.484	50	0		HAAARL
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1O[P@](=O)([O-])OP(=O)([O-])[O-]	ZINC001529361393	1072575618	/nfs/dbraw/zinc/57/56/18/1072575618.db2.gz	KWFLLVVFWHQBFW-TYQACLPBSA-N	-3	0	419.176	-2.732	50	0		HAAARL