smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)S(=O)(=O)c1ccc2c(c1)[C@]1(CCO2)NC(=O)[N-]C1=O	ZINC000026499414	202144039	/nfs/dbraw/zinc/14/40/39/202144039.db2.gz	NCTCFYSUKBIWQP-ZDUSSCGKSA-N	-1	3	325.346	-0.246	1	0		EBAFHM
COC(=O)[C@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)OC1CCCCC1	ZINC000027653342	202159021	/nfs/dbraw/zinc/15/90/21/202159021.db2.gz	OXEWDXHJRAVGDO-KOLCDFICSA-N	-1	3	330.337	-0.678	1	0		EBAFHM
O=c1[n-]c(=O)n([C@@H]2C=C[C@@H](CO)O2)cc1I	ZINC000028867142	202178752	/nfs/dbraw/zinc/17/87/52/202178752.db2.gz	NMXNXIYEWKFGMD-FSPLSTOPSA-N	-1	3	336.085	-0.413	1	0		EBAFHM
CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(Br)ccc2c1=O	ZINC000071334935	203092895	/nfs/dbraw/zinc/09/28/95/203092895.db2.gz	SLTDKUVLRVYAAR-UHFFFAOYSA-N	-1	3	334.151	-0.045	1	0		EBAFHM
COC(=O)[C@@H](CC(=O)OC1CCCCC1)NC(=O)[C@H](N)CC(=O)[O-]	ZINC000027655977	202158642	/nfs/dbraw/zinc/15/86/42/202158642.db2.gz	OSWSZHANOQZLSS-GHMZBOCLSA-N	-1	3	344.364	-0.288	1	0		EBAFHM
CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)N(C)C)[C@@H](C)CO	ZINC000026648209	202147010	/nfs/dbraw/zinc/14/70/10/202147010.db2.gz	OQZJGOQXDAVDMC-XQQFMLRXSA-N	-1	3	331.413	-0.158	1	0		EBAFHM
NC(=O)CC[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027565	571768436	/nfs/dbraw/zinc/76/84/36/571768436.db2.gz	ZQFAGNFSIZZYBA-YPMHNXCESA-N	-1	3	332.360	-0.127	1	0	endogenous,in-man	EBAFHM
O=c1[n-]c(=O)n([C@@H]2C=C(CO)CO2)cc1I	ZINC000027870515	202161800	/nfs/dbraw/zinc/16/18/00/202161800.db2.gz	SUPAAQNYMAGMCF-ZETCQYMHSA-N	-1	3	336.085	-0.411	1	0		EBAFHM
CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)[O-])O[C@@H]1C(=O)N1[C@H](C)CC[C@H]1C	ZINC000027883904	202161117	/nfs/dbraw/zinc/16/11/17/202161117.db2.gz	PHYBFKLXQMCMNU-LTJUXULDSA-N	-1	3	325.365	-0.415	1	0		EBAFHM
CCO[C@@H]1O[C@H](COC(=O)c2ccc([O-])cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095911412	560058247	/nfs/dbraw/zinc/05/82/47/560058247.db2.gz	WEQVXFUVESXEJQ-ZHZXCYKASA-N	-1	3	328.317	-0.607	1	0	biogenic,in-vitro	EBAFHM
COC(=S)[N-]Cc1ccc(O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444115	574413392	/nfs/dbraw/zinc/41/33/92/574413392.db2.gz	ZOIAMMQYAZSWRX-YPCYXAEESA-N	-1	3	343.401	-0.086	1	0	endogenous,in-man	EBAFHM
CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)N(C)C)[C@H](C)CO	ZINC000026648214	202147092	/nfs/dbraw/zinc/14/70/92/202147092.db2.gz	OQZJGOQXDAVDMC-UPJWGTAASA-N	-1	3	331.413	-0.158	1	0		EBAFHM
CCC[S@@](=O)C[C@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000026986294	202151419	/nfs/dbraw/zinc/15/14/19/202151419.db2.gz	GEFQIFMIHXJXAQ-XIMSGEOWSA-N	-1	3	343.405	-0.979	1	0		EBAFHM
O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C(F)(F)C(F)(F)F	ZINC000027654824	202159276	/nfs/dbraw/zinc/15/92/76/202159276.db2.gz	HJHNQOOYBACTPQ-QYNIQEEDSA-N	-1	3	346.208	-0.169	1	0		EBAFHM
NC(=O)[C@]1(N)CC[C@H]2[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])[C@H]21	ZINC000028474441	202171601	/nfs/dbraw/zinc/17/16/01/202171601.db2.gz	HEQCMQGCEOVFJB-SMXCXOSKSA-N	-1	3	331.372	-0.363	1	0		EBAFHM
CCC(CC)(NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)[O-])C(=O)OC	ZINC000029326287	202185652	/nfs/dbraw/zinc/18/56/52/202185652.db2.gz	XYPPUCBUADTJCA-IUCAKERBSA-N	-1	3	331.369	-0.859	1	0		EBAFHM
COC(=S)[N-]Cc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000261499525	571863616	/nfs/dbraw/zinc/86/36/16/571863616.db2.gz	ZOIAMMQYAZSWRX-IFVOIRTQSA-N	-1	3	343.401	-0.086	1	0	endogenous,in-man	EBAFHM
COC(=S)[N-]Cc1ccc(O[C@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444119	574413395	/nfs/dbraw/zinc/41/33/95/574413395.db2.gz	ZOIAMMQYAZSWRX-XRPGEKKWSA-N	-1	3	343.401	-0.086	1	0	endogenous,in-man	EBAFHM
NC(=O)CC[C@@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027596	214040312	/nfs/dbraw/zinc/04/03/12/214040312.db2.gz	ZQFAGNFSIZZYBA-DGCLKSJQSA-N	-1	3	332.360	-0.127	1	0	endogenous,in-man	EBAFHM
NC(=O)CC[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050026923	214040235	/nfs/dbraw/zinc/04/02/35/214040235.db2.gz	ZQFAGNFSIZZYBA-WCQYABFASA-N	-1	3	332.360	-0.127	1	0	endogenous,in-man	EBAFHM
CCCN(CCC)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](N)[C@H]1NC(C)=O	ZINC000003826222	210076381	/nfs/dbraw/zinc/07/63/81/210076381.db2.gz	ZXZWQHMARLSKTR-CYZMBNFOSA-N	-1	3	327.381	-0.166	1	0		EBAFHM
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)O[C@H]1CCCC[C@@H]1C	ZINC000169296880	533317293	/nfs/dbraw/zinc/31/72/93/533317293.db2.gz	RUGUFJXPRLPZQY-GMOBBJLQSA-N	-1	3	344.364	-0.432	1	0		EBAFHM
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)O[C@H]1CCC[C@@H](C)C1	ZINC000169296945	533316382	/nfs/dbraw/zinc/31/63/82/533316382.db2.gz	AJTZXNGGSRWXEJ-WDCWCFNPSA-N	-1	3	344.364	-0.432	1	0		EBAFHM
O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c([O-])cccc21	ZINC000095912543	290951954	/nfs/dbraw/zinc/95/19/54/290951954.db2.gz	QTXYTEQMJMZIBS-YARPKSRZSA-N	-1	3	340.328	-0.774	1	0	biogenic,in-vitro	EBAFHM
CC(=S)NCCCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000072126199	216017436	/nfs/dbraw/zinc/01/74/36/216017436.db2.gz	HCTPADBPJJMWAO-QXEWZRGKSA-N	-1	3	346.453	-0.485	1	0		EBAFHM
O=c1[n-]c(=O)n([C@H]2C=C[C@@H](CO)O2)cc1[124I]	ZINC000101104424	219116018	/nfs/dbraw/zinc/11/60/18/219116018.db2.gz	NMXNXIYEWKFGMD-OVTASPEHSA-N	-1	3	333.087	-0.413	1	0		EBAFHM
O=c1[n-]c(=O)n([C@@H]2CO[C@H](CO)O2)cc1I	ZINC000003842545	210078927	/nfs/dbraw/zinc/07/89/27/210078927.db2.gz	GFRQBEMRUYIKAQ-WDSKDSINSA-N	-1	3	340.073	-0.995	1	0		EBAFHM
O=C(NCC[C@H]1CN(C2CCCC2)CCO1)c1cc(=O)[n-]c(=O)[nH]1	ZINC000067773529	215209692	/nfs/dbraw/zinc/20/96/92/215209692.db2.gz	VMZPEOFBKOOXOX-LBPRGKRZSA-N	-1	3	336.392	-0.174	1	0		EBAFHM
CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)[O-])O[C@@H]1C(=O)N1[C@H](C)CC[C@@H]1C	ZINC000027883912	581098613	/nfs/dbraw/zinc/09/86/13/581098613.db2.gz	PHYBFKLXQMCMNU-BHOLHWBNSA-N	-1	3	325.365	-0.415	1	0		EBAFHM
CC(=O)N[C@H]1[C@H](C(=O)N2[C@H](C)CC[C@@H]2C)OC(C(=O)[O-])=C[C@@H]1N	ZINC000013778733	581098715	/nfs/dbraw/zinc/09/87/15/581098715.db2.gz	PHYBFKLXQMCMNU-OKQLBERTSA-N	-1	3	325.365	-0.415	1	0		EBAFHM
COC(=S)[N-]Cc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000261499524	571863715	/nfs/dbraw/zinc/86/37/15/571863715.db2.gz	ZOIAMMQYAZSWRX-AKCLXFFXSA-N	-1	3	343.401	-0.086	1	0	endogenous,in-man	EBAFHM
COC(=S)[N-]Cc1ccc(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444114	574413422	/nfs/dbraw/zinc/41/34/22/574413422.db2.gz	ZOIAMMQYAZSWRX-DITHVHIGSA-N	-1	3	343.401	-0.086	1	0	endogenous,in-man	EBAFHM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN(C)CCC(N)=O)S[C@H]12	ZINC000003805112	210075632	/nfs/dbraw/zinc/07/56/32/210075632.db2.gz	GYTHCALECZGFOY-PUQNFTFYSA-N	-1	3	329.378	-0.998	1	0		EBAFHM
CC(=O)N[C@H]1[C@H](C(=O)N2[C@@H](C)CC[C@@H]2C)OC(C(=O)[O-])=C[C@@H]1N	ZINC000013778736	211636009	/nfs/dbraw/zinc/63/60/09/211636009.db2.gz	PHYBFKLXQMCMNU-LLHKWGMCSA-N	-1	3	325.365	-0.415	1	0		EBAFHM
COC(=S)[N-]Cc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc1	ZINC000261499526	571863700	/nfs/dbraw/zinc/86/37/00/571863700.db2.gz	ZOIAMMQYAZSWRX-YGEXGZRRSA-N	-1	3	343.401	-0.086	1	0	endogenous,in-man	EBAFHM
NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040439680	213303863	/nfs/dbraw/zinc/30/38/63/213303863.db2.gz	ZQFAGNFSIZZYBA-AAEUAGOBSA-N	-1	3	332.360	-0.127	1	0	endogenous,in-man	EBAFHM
CC(C)(C)OC(=O)N1[C@H](CO)C[C@@H](O)[C@@H]1n1cc(F)c(=O)[n-]c1=O	ZINC000040395340	213297799	/nfs/dbraw/zinc/29/77/99/213297799.db2.gz	DKZHKWYQSBCHRT-JVUFJMBOSA-N	-1	3	345.327	-0.463	1	0		EBAFHM
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1nc2ccccc2[n-]1	ZINC000073223733	216366908	/nfs/dbraw/zinc/36/69/08/216366908.db2.gz	UBZSJOPEECPWOH-YNEHKIRRSA-N	-1	3	344.327	-0.279	1	0		EBAFHM
CC(=O)N[C@H]1[C@H](C(=O)N2[C@H](C)CC[C@H]2C)OC(C(=O)[O-])=C[C@@H]1N	ZINC000013778730	581098710	/nfs/dbraw/zinc/09/87/10/581098710.db2.gz	PHYBFKLXQMCMNU-BONDFROLSA-N	-1	3	325.365	-0.415	1	0		EBAFHM
O=c1[n-]c(=O)n([C@@H]2C=C[C@@H](CO)O2)cc1[124I]	ZINC000101104417	219115727	/nfs/dbraw/zinc/11/57/27/219115727.db2.gz	NMXNXIYEWKFGMD-MWAOKZBTSA-N	-1	3	333.087	-0.413	1	0		EBAFHM
O=c1[n-]c(=O)n([C@@H]2C[C@H](CO)[C@@H]2O)cc1I	ZINC000029483602	212669443	/nfs/dbraw/zinc/66/94/43/212669443.db2.gz	RFKMIUSUPGQQDO-QXRNQMCJSA-N	-1	3	338.101	-0.945	1	0		EBAFHM
CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)[O-])O[C@@H]1C(=O)N1[C@@H](C)CC[C@@H]1C	ZINC000027883925	581098704	/nfs/dbraw/zinc/09/87/04/581098704.db2.gz	PHYBFKLXQMCMNU-RSOVMYGHSA-N	-1	3	325.365	-0.415	1	0		EBAFHM
O=C(NCC[C@@H]1CN(C2CCCC2)CCO1)c1cc(=O)[n-]c(=O)[nH]1	ZINC000067773528	215208842	/nfs/dbraw/zinc/20/88/42/215208842.db2.gz	VMZPEOFBKOOXOX-GFCCVEGCSA-N	-1	3	336.392	-0.174	1	0		EBAFHM
C[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000118455851	221151482	/nfs/dbraw/zinc/15/14/82/221151482.db2.gz	GUVUYJRNOZXTJV-PRMYIZFSSA-N	-1	3	338.101	-0.191	1	0		EBAFHM
COC(=O)[C@H](Cc1ccc(OC)c(O)c1)NC(=O)[C@@H](N)CC(=O)[O-]	ZINC000027417554	212556346	/nfs/dbraw/zinc/55/63/46/212556346.db2.gz	WKNTWZRAICRXLK-UWVGGRQHSA-N	-1	3	340.332	-0.597	1	0		EBAFHM
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)O[C@@H]1CCC[C@@H](C)C1	ZINC000169296943	533316806	/nfs/dbraw/zinc/31/68/06/533316806.db2.gz	AJTZXNGGSRWXEJ-SVDPJWKOSA-N	-1	3	344.364	-0.432	1	0		EBAFHM
COC(=S)[N-]Cc1ccc(O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014444117	574413424	/nfs/dbraw/zinc/41/34/24/574413424.db2.gz	ZOIAMMQYAZSWRX-ZPTNNJSTSA-N	-1	3	343.401	-0.086	1	0	endogenous,in-man	EBAFHM