smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNS(=O)(=O)CC[N-]S(=O)(=O)c1cc(C(=O)[O-])co1	ZINC000694213553	976684164	/nfs/dbraw/zinc/68/41/64/976684164.db2.gz	XYMROLCRVUVJLQ-UHFFFAOYSA-N	-2	3	312.325	-1.195	10	0		DAAEHL
N[C@@H](CC[NH2+][C@@H](CCN1CC[C@@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001530133	372761249	/nfs/dbraw/zinc/76/12/49/372761249.db2.gz	KRGPXXHMOXVMMM-XHNCKOQMSA-N	-2	3	303.315	-1.620	10	0	in-vitro	DAAEHL
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000039832691	373617382	/nfs/dbraw/zinc/61/73/82/373617382.db2.gz	GCACQYDBDHRVGE-LKXGYXEUSA-N	-2	3	321.286	-3.784	10	0		DAAEHL
C[C@@]1([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCS(=O)(=O)C1	ZINC000037732162	409648335	/nfs/dbraw/zinc/64/83/35/409648335.db2.gz	CYIRUZUFKDXYBA-SECBINFHSA-N	-2	3	323.352	-1.037	10	0		DAAEHL
N[C@H](CC[NH2+][C@@H](CCN1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000071756248	191024890	/nfs/dbraw/zinc/02/48/90/191024890.db2.gz	KRGPXXHMOXVMMM-VGMNWLOBSA-N	-2	3	303.315	-1.620	10	0	in-vitro	DAAEHL
N[C@H](CC[NH2+][C@@H](CCN1CC[C@@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000014613556	372865350	/nfs/dbraw/zinc/86/53/50/372865350.db2.gz	KRGPXXHMOXVMMM-HRDYMLBCSA-N	-2	3	303.315	-1.620	10	0	in-vitro	DAAEHL
CS(=O)(=O)CC[C@@H](NC(=O)c1cc(=O)[n-]c(=O)[nH]1)C(=O)[O-]	ZINC000019984648	182173984	/nfs/dbraw/zinc/17/39/84/182173984.db2.gz	SJRYALJATMIYEN-RXMQYKEDSA-N	-2	3	319.295	-2.319	10	0		DAAEHL
C[C@]1([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCS(=O)(=O)C1	ZINC000037732161	409648353	/nfs/dbraw/zinc/64/83/53/409648353.db2.gz	CYIRUZUFKDXYBA-VIFPVBQESA-N	-2	3	323.352	-1.037	10	0		DAAEHL
CN1CCOC[C@H]1C[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000700184424	976936173	/nfs/dbraw/zinc/93/61/73/976936173.db2.gz	AMCSLOUXGVAAII-SSDOTTSWSA-N	-2	3	304.328	-1.283	10	0		DAAEHL
CN1CC[C@](O)(C[N-]S(=O)(=O)c2cc(C(=O)[O-])no2)C1	ZINC000705793511	977293413	/nfs/dbraw/zinc/29/34/13/977293413.db2.gz	JMACITIRBFYIQH-JTQLQIEISA-N	-2	3	305.312	-1.282	10	0		DAAEHL
Nc1ncnc2c1ncn2CCO[C@@H](CO)CP(=O)([O-])[O-]	ZINC000072177434	191071289	/nfs/dbraw/zinc/07/12/89/191071289.db2.gz	MCIUNNRAKBGSML-ZETCQYMHSA-N	-2	3	317.242	-1.036	10	0		DAAEHL
CS(=O)(=O)CC[C@H](NC(=O)c1cc(=O)[n-]c(=O)[nH]1)C(=O)[O-]	ZINC000019984652	182173856	/nfs/dbraw/zinc/17/38/56/182173856.db2.gz	SJRYALJATMIYEN-YFKPBYRVSA-N	-2	3	319.295	-2.319	10	0		DAAEHL
NC(=[NH2+])NCCC[C@@H](N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001529262	340407196	/nfs/dbraw/zinc/40/71/96/340407196.db2.gz	LMKYZBGVKHTLTN-RNFRBKRXSA-N	-2	3	304.303	-1.390	10	0	in-vitro	DAAEHL
O=c1[n-]c(=O)c([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c[nH]1	ZINC000004095566	571684885	/nfs/dbraw/zinc/68/48/85/571684885.db2.gz	MOBMOJGXNHLLIR-GBNDHIKLSA-N	-3	3	324.182	-2.666	10	0	endogenous,in-man	DAAEHL
C[C@@H](C[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])S(C)(=O)=O	ZINC000697579670	976850091	/nfs/dbraw/zinc/85/00/91/976850091.db2.gz	HOPYEKQMMHPUEQ-YFKPBYRVSA-N	-2	3	311.341	-1.181	10	0		DAAEHL
O=C1CN(CP(=O)([O-])[O-])C(=O)CN1CP(=O)([O-])[O-]	ZINC000039414747	373315293	/nfs/dbraw/zinc/31/52/93/373315293.db2.gz	ROKAXOISGALEAP-UHFFFAOYSA-N	-4	3	302.116	-2.072	10	0		DAAEHL
O=C([O-])OC[C@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O	ZINC000004096063	560193815	/nfs/dbraw/zinc/19/38/15/560193815.db2.gz	CIRNIUUAKUMAGX-KQYNXXCUSA-N	-2	3	312.238	-1.567	10	0	in-vitro	DAAEHL
C[C@H](C[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])S(C)(=O)=O	ZINC000697579667	976849743	/nfs/dbraw/zinc/84/97/43/976849743.db2.gz	HOPYEKQMMHPUEQ-RXMQYKEDSA-N	-2	3	311.341	-1.181	10	0		DAAEHL
CN1CCOC[C@@H]1C[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000700184428	976936274	/nfs/dbraw/zinc/93/62/74/976936274.db2.gz	AMCSLOUXGVAAII-ZETCQYMHSA-N	-2	3	304.328	-1.283	10	0		DAAEHL
CC(N(CC(=O)[O-])CC(=O)[O-])(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000031361561	372788903	/nfs/dbraw/zinc/78/89/03/372788903.db2.gz	PJXKZTFOBRSZOY-UHFFFAOYSA-N	-6	3	321.115	-1.513	10	0		DAAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-][C@@H]1CCCS(=O)(=O)C1	ZINC000069142487	372791887	/nfs/dbraw/zinc/79/18/87/372791887.db2.gz	DUDYHPDBLBKIFV-ZCFIWIBFSA-N	-2	3	323.352	-1.037	10	0		DAAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-][C@H]1CCCS(=O)(=O)C1	ZINC000069142489	373066924	/nfs/dbraw/zinc/06/69/24/373066924.db2.gz	DUDYHPDBLBKIFV-LURJTMIESA-N	-2	3	323.352	-1.037	10	0		DAAEHL
N[C@H](CC[NH2+][C@H](CCN1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000038863482	373316236	/nfs/dbraw/zinc/31/62/36/373316236.db2.gz	KRGPXXHMOXVMMM-HLTSFMKQSA-N	-2	3	303.315	-1.620	10	0	in-vitro	DAAEHL
O=C([O-])C[C@@H]([NH2+]CC(P(=O)([O-])[O-])P(=O)([O-])[O-])C(=O)[O-]	ZINC000020157018	182193265	/nfs/dbraw/zinc/19/32/65/182193265.db2.gz	RYLQNRBSOQNELL-GSVOUGTGSA-N	-5	3	321.115	-1.815	10	0		DAAEHL
CN1CC[C@@](O)(C[N-]S(=O)(=O)c2cc(C(=O)[O-])no2)C1	ZINC000705793512	977293868	/nfs/dbraw/zinc/29/38/68/977293868.db2.gz	JMACITIRBFYIQH-SNVBAGLBSA-N	-2	3	305.312	-1.282	10	0		DAAEHL
CC(=O)OCCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000090694910	185310008	/nfs/dbraw/zinc/31/00/08/185310008.db2.gz	JVPWAOZLRCAGRW-UHFFFAOYSA-N	-3	3	320.298	-1.593	10	0		DAAEHL
N[C@H](CC[NH2+][C@H](CCN1CC[C@@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000014613558	372779225	/nfs/dbraw/zinc/77/92/25/372779225.db2.gz	KRGPXXHMOXVMMM-IWSPIJDZSA-N	-2	3	303.315	-1.620	10	0	in-vitro	DAAEHL
Cn1cnnc1C[N-]S(=O)(=O)c1cnn(CCC(=O)[O-])c1	ZINC000038007795	182960720	/nfs/dbraw/zinc/96/07/20/182960720.db2.gz	JQPPJCWXQQBBIE-UHFFFAOYSA-N	-2	3	314.327	-1.035	10	0		DAAEHL
NC(=[NH2+])NCCC[C@@H](N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001529261	303219783	/nfs/dbraw/zinc/21/97/83/303219783.db2.gz	LMKYZBGVKHTLTN-RQJHMYQMSA-N	-2	3	304.303	-1.390	10	0	in-vitro	DAAEHL
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CC[P@@](C)(=O)[O-])C(=O)[O-]	ZINC000005882912	299223500	/nfs/dbraw/zinc/22/35/00/299223500.db2.gz	GINJFDRNADDBIN-BIIVOSGPSA-N	-2	3	323.286	-1.302	10	0		DAAEHL
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CC[P@](C)(=O)[O-])C(=O)[O-]	ZINC000005882912	299223501	/nfs/dbraw/zinc/22/35/01/299223501.db2.gz	GINJFDRNADDBIN-BIIVOSGPSA-N	-2	3	323.286	-1.302	10	0		DAAEHL
O=C([O-])[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000616589839	373063167	/nfs/dbraw/zinc/06/31/67/373063167.db2.gz	LKZGKOYOKVWGFN-YMPULBMMSA-N	-2	3	306.202	-2.847	10	0		DAAEHL
Nc1ncnc2c1ncn2CCO[C@H](CO)CP(=O)([O-])[O-]	ZINC000072177435	191070360	/nfs/dbraw/zinc/07/03/60/191070360.db2.gz	MCIUNNRAKBGSML-SSDOTTSWSA-N	-2	3	317.242	-1.036	10	0		DAAEHL
CS(=O)(=O)NCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037732024	373309723	/nfs/dbraw/zinc/30/97/23/373309723.db2.gz	SUVLOOMQUASMNJ-UHFFFAOYSA-N	-2	3	312.329	-2.065	10	0		DAAEHL
N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnn[n-]3)CS[C@@H]12	ZINC000059599917	373695105	/nfs/dbraw/zinc/69/51/05/373695105.db2.gz	LRGZZONZUPMKGF-FBCQKBJTSA-N	-2	3	314.352	-1.127	10	0		DAAEHL
N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nn[n-]n3)CS[C@@H]12	ZINC000059599917	373695109	/nfs/dbraw/zinc/69/51/09/373695109.db2.gz	LRGZZONZUPMKGF-FBCQKBJTSA-N	-2	3	314.352	-1.127	10	0		DAAEHL
O=C([O-])C[C@H]([NH2+]CC(P(=O)([O-])[O-])P(=O)([O-])[O-])C(=O)[O-]	ZINC000020157021	182192939	/nfs/dbraw/zinc/19/29/39/182192939.db2.gz	RYLQNRBSOQNELL-VKHMYHEASA-N	-5	3	321.115	-1.815	10	0		DAAEHL