smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)s1	ZINC000003040336	552272761	/nfs/dbraw/zinc/27/27/61/552272761.db2.gz	GIGFSDDFJGEKOL-UHFFFAOYSA-N	0	2	538.633	1.906	10	0		KDAELN
COC(=O)C(=O)[C@H](C(=O)C1=NS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O	ZINC000005316101	552497201	/nfs/dbraw/zinc/49/72/01/552497201.db2.gz	NETWKIUCFMAAAF-FQEVSTJZSA-N	0	2	672.053	1.063	10	0		KDAELN
NC(=O)CC[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000008637232	553105975	/nfs/dbraw/zinc/10/59/75/553105975.db2.gz	FWESCGPXJNVWGW-UODIDJSMSA-N	0	2	602.648	1.685	10	0		KDAELN
NC(=O)CC[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000008637232	553105973	/nfs/dbraw/zinc/10/59/73/553105973.db2.gz	FWESCGPXJNVWGW-UODIDJSMSA-N	0	2	602.648	1.685	10	0		KDAELN
NC(=O)CC[C@@H](NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000008637233	553105996	/nfs/dbraw/zinc/10/59/96/553105996.db2.gz	FWESCGPXJNVWGW-TWJOJJKGSA-N	0	2	602.648	1.685	10	0		KDAELN
NC(=O)CC[C@@H](NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000008637233	553105994	/nfs/dbraw/zinc/10/59/94/553105994.db2.gz	FWESCGPXJNVWGW-TWJOJJKGSA-N	0	2	602.648	1.685	10	0		KDAELN
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	553725533	/nfs/dbraw/zinc/72/55/33/553725533.db2.gz	SXOZSDJHGMAEGZ-RSAVVKAZSA-N	0	2	516.455	1.925	10	0	endogenous,in-man	KDAELN
COc1ccc(Cc2[nH+]ccc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc32)cc1OC	ZINC000077286738	553658452	/nfs/dbraw/zinc/65/84/52/553658452.db2.gz	UGQMKGSZOXHZOP-LYVDORBWSA-N	0	2	501.488	1.122	10	0	in-vitro	KDAELN
Cc1[nH+]cc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=N[C@@H]2O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077300732	553660601	/nfs/dbraw/zinc/66/06/01/553660601.db2.gz	MPHAZAPYEZYBRV-YPFPNKMGSA-N	0	2	517.897	1.732	10	0	in-vitro	KDAELN
Cc1[nH+]cc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=N[C@H]2O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077300735	553660563	/nfs/dbraw/zinc/66/05/63/553660563.db2.gz	MPHAZAPYEZYBRV-XJFKMVOKSA-N	0	2	517.897	1.732	10	0	in-vitro	KDAELN
CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077311381	553662314	/nfs/dbraw/zinc/66/23/14/553662314.db2.gz	MGLRSUPYLXVODY-FYKMYLNBSA-N	0	2	559.446	1.679	10	0	in-vitro	KDAELN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077311382	553662381	/nfs/dbraw/zinc/66/23/81/553662381.db2.gz	MGLRSUPYLXVODY-MSEOUXRUSA-N	0	2	559.446	1.679	10	0	in-vitro	KDAELN
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	554398661	/nfs/dbraw/zinc/39/86/61/554398661.db2.gz	SXOZSDJHGMAEGZ-AVKDFZSYSA-N	0	2	516.455	1.925	10	0	endogenous,in-man	KDAELN
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	554482255	/nfs/dbraw/zinc/48/22/55/554482255.db2.gz	SXOZSDJHGMAEGZ-QZUCQNPNSA-N	0	2	516.455	1.925	10	0	endogenous,in-man	KDAELN
C[C@@H](O)[C@@H](C(=O)[O-])[C@@H]1NC(C(=O)OCOC(=O)C(C)(C)C)=C(SC2CN(C3=[NH+]CCS3)C2)[C@@H]1C	ZINC000101697020	554831252	/nfs/dbraw/zinc/83/12/52/554831252.db2.gz	XRCZSPQKQSSDGX-QHSBEEBCSA-N	0	2	515.654	1.498	10	0	in-vitro	KDAELN
CC(=O)Nc1c(O)nc(SCC(=O)Nc2c(Br)cc(C)cc2Br)[nH]c1=O	ZINC000103549688	555442680	/nfs/dbraw/zinc/44/26/80/555442680.db2.gz	MBWIFZFKQRKVND-UHFFFAOYSA-N	0	2	506.176	1.709	10	0		KDAELN
C[N@H+]1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)[O-])CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1	ZINC000115672389	562829046	/nfs/dbraw/zinc/82/90/46/562829046.db2.gz	QPYMJNYAASVNAP-CORIIIEPSA-N	0	2	520.999	1.286	10	0		KDAELN
C[N@@H+]1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)[O-])CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1	ZINC000115672389	562829045	/nfs/dbraw/zinc/82/90/45/562829045.db2.gz	QPYMJNYAASVNAP-CORIIIEPSA-N	0	2	520.999	1.286	10	0		KDAELN
[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(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	ZINC000150351221	571462154	/nfs/dbraw/zinc/46/21/54/571462154.db2.gz	HMTFXPJOBPIOIN-DKBYMCRTSA-N	0	2	952.996	1.908	10	0	in-vitro	KDAELN
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	572302273	/nfs/dbraw/zinc/30/22/73/572302273.db2.gz	SXOZSDJHGMAEGZ-IKQCZSPISA-N	0	2	516.455	1.925	10	0	endogenous,in-man	KDAELN
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-]	ZINC000301320176	572144081	/nfs/dbraw/zinc/14/40/81/572144081.db2.gz	RHBCIUIAEWGNRQ-FKBYEOEOSA-N	0	2	713.424	1.362	10	0		KDAELN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320246	572144019	/nfs/dbraw/zinc/14/40/19/572144019.db2.gz	ZMACFNNHVXCOQG-MIRJVGOZSA-N	0	2	796.716	1.561	10	0		KDAELN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320246	572144016	/nfs/dbraw/zinc/14/40/16/572144016.db2.gz	ZMACFNNHVXCOQG-MIRJVGOZSA-N	0	2	796.716	1.561	10	0		KDAELN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320255	572144107	/nfs/dbraw/zinc/14/41/07/572144107.db2.gz	ZMACFNNHVXCOQG-WSEBHVOGSA-N	0	2	796.716	1.561	10	0		KDAELN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320255	572144103	/nfs/dbraw/zinc/14/41/03/572144103.db2.gz	ZMACFNNHVXCOQG-WSEBHVOGSA-N	0	2	796.716	1.561	10	0		KDAELN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320260	572144123	/nfs/dbraw/zinc/14/41/23/572144123.db2.gz	ZMACFNNHVXCOQG-ZRIRBKMQSA-N	0	2	796.716	1.561	10	0		KDAELN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320260	572144121	/nfs/dbraw/zinc/14/41/21/572144121.db2.gz	ZMACFNNHVXCOQG-ZRIRBKMQSA-N	0	2	796.716	1.561	10	0		KDAELN