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)O[C@@H]1[C@@H](O)[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@@H](C)[C@H]1OC(C)=O	ZINC000022066501	553725537	/nfs/dbraw/zinc/72/55/37/553725537.db2.gz	SXOZSDJHGMAEGZ-RSAVVKAZSA-N	-3	3	516.455	1.925	10	0	endogenous,in-man	KDAEHL
CC(=O)O[C@@H]1[C@@H](O)[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@H]1OC(C)=O	ZINC000022066501	553725536	/nfs/dbraw/zinc/72/55/36/553725536.db2.gz	SXOZSDJHGMAEGZ-RSAVVKAZSA-N	-2	3	516.455	1.925	10	0	endogenous,in-man	KDAEHL
O=C([O-])CN(CCN(CC(=O)[O-])C[C@H](CO[P@](=O)([O-])OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000028108825	561902716	/nfs/dbraw/zinc/90/27/16/561902716.db2.gz	NZLPWFTXPYJYSS-AREMUKBSSA-N	-6	3	737.696	1.747	10	0	fda	KDAEHL
Cc1cccc(Cl)c1NC(=O)c1cnc([N-]c2cc(N3CCN(CCO[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)CC3)nc(C)n2)s1	ZINC000077286411	553658509	/nfs/dbraw/zinc/65/85/09/553658509.db2.gz	VISODKZTPPZNOJ-RTCYWULBSA-N	-2	3	664.141	1.230	10	0	in-vitro	KDAEHL
O=C([O-])[C@H]1O[C@@H](OC(=O)c2ccc(-n3nc(-c4ccccc4[O-])nc3-c3ccccc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077286521	553658484	/nfs/dbraw/zinc/65/84/84/553658484.db2.gz	YSCGZJLIVXVFPM-AWZWVWSRSA-N	-2	3	549.492	1.062	10	0	in-vitro	KDAEHL
COC(=O)[C@H]1O[C@@H](Oc2cc(=O)c3c([O-])c(-c4ccc(OS(=O)(=O)[O-])cc4)coc-3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077293048	553659940	/nfs/dbraw/zinc/65/99/40/553659940.db2.gz	RGMSZZAWXFJQNL-YYDZWWTMSA-N	-2	3	666.566	1.419	10	0	in-vitro	KDAEHL
CCCCc1nc(Cl)c(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000077301907	553661371	/nfs/dbraw/zinc/66/13/71/553661371.db2.gz	CESPMOKWUZJHJJ-BMILHVPESA-N	-2	3	613.027	1.824	10	0	in-vitro	KDAEHL
CCCCc1nc(Cl)c(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000077301907	553661369	/nfs/dbraw/zinc/66/13/69/553661369.db2.gz	CESPMOKWUZJHJJ-BMILHVPESA-N	-2	3	613.027	1.824	10	0	in-vitro	KDAEHL
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@H](O)[C@@H]1OC(C)=O	ZINC000100471263	554398670	/nfs/dbraw/zinc/39/86/70/554398670.db2.gz	SXOZSDJHGMAEGZ-AVKDFZSYSA-N	-3	3	516.455	1.925	10	0	endogenous,in-man	KDAEHL
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@@H]1OC(C)=O	ZINC000100471263	554398665	/nfs/dbraw/zinc/39/86/65/554398665.db2.gz	SXOZSDJHGMAEGZ-AVKDFZSYSA-N	-2	3	516.455	1.925	10	0	endogenous,in-man	KDAEHL
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](O)[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@H]1C	ZINC000100828910	554482259	/nfs/dbraw/zinc/48/22/59/554482259.db2.gz	SXOZSDJHGMAEGZ-QZUCQNPNSA-N	-3	3	516.455	1.925	10	0	endogenous,in-man	KDAEHL
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](O)[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@H]1C	ZINC000100828910	554482258	/nfs/dbraw/zinc/48/22/58/554482258.db2.gz	SXOZSDJHGMAEGZ-QZUCQNPNSA-N	-2	3	516.455	1.925	10	0	endogenous,in-man	KDAEHL
CC(=O)Nc1c([O-])nc(SCC(=O)Nc2c(Br)cc(C)cc2Br)[n-]c1=O	ZINC000103549688	555442683	/nfs/dbraw/zinc/44/26/83/555442683.db2.gz	MBWIFZFKQRKVND-UHFFFAOYSA-N	-2	3	506.176	1.709	10	0		KDAEHL
N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000150351358	571462127	/nfs/dbraw/zinc/46/21/27/571462127.db2.gz	LQMBVWCQWFEPFK-DKBYMCRTSA-N	-2	3	827.100	1.304	10	0	in-vitro	KDAEHL
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@@H](O)[C@@H]1OC(C)=O	ZINC000254286813	572302276	/nfs/dbraw/zinc/30/22/76/572302276.db2.gz	SXOZSDJHGMAEGZ-IKQCZSPISA-N	-3	3	516.455	1.925	10	0	endogenous,in-man	KDAEHL
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@@H](O)[C@@H]1OC(C)=O	ZINC000254286813	572302274	/nfs/dbraw/zinc/30/22/74/572302274.db2.gz	SXOZSDJHGMAEGZ-IKQCZSPISA-N	-2	3	516.455	1.925	10	0	endogenous,in-man	KDAEHL
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320246	572144024	/nfs/dbraw/zinc/14/40/24/572144024.db2.gz	ZMACFNNHVXCOQG-MIRJVGOZSA-N	-2	3	796.716	1.561	10	0		KDAEHL
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320255	572144109	/nfs/dbraw/zinc/14/41/09/572144109.db2.gz	ZMACFNNHVXCOQG-WSEBHVOGSA-N	-2	3	796.716	1.561	10	0		KDAEHL
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320260	572144126	/nfs/dbraw/zinc/14/41/26/572144126.db2.gz	ZMACFNNHVXCOQG-ZRIRBKMQSA-N	-2	3	796.716	1.561	10	0		KDAEHL