smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCSc2nnn[n-]2)C(=O)[O-])c(F)c1	ZINC000004812211	561695465	/nfs/dbraw/zinc/69/54/65/561695465.db2.gz	ZBYCPCPXWVUTPS-QFIPXVFZSA-N	-2	3	578.630	2.587	1	30		KFEFHL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CCCCSc2nnn[n-]2)C(=O)[O-])c(F)c1	ZINC000004812232	561695401	/nfs/dbraw/zinc/69/54/01/561695401.db2.gz	VZYWXVNPFBVQHB-HSZRJFAPSA-N	-2	3	592.657	2.978	1	30		KFEFHL
O=C(NCCc1ccc(Br)cc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)([O-])[O-]	ZINC000013779393	561728746	/nfs/dbraw/zinc/72/87/46/561728746.db2.gz	HBVPPCWYEOLLHL-IBGZPJMESA-N	-2	3	501.264	2.921	1	30		KFEFHL
Cc1cc([O-])c2c(c1)C(=O)c1ccc3c(c1C2=O)O[C@@]12O[C@@H](C)[C@@]4(O)[C@@]31C(=C([O-])c1c(O)cccc12)C(=O)C[C@@]4(C)O	ZINC000014299522	561739494	/nfs/dbraw/zinc/73/94/94/561739494.db2.gz	PLVJCDOGVLFKEZ-HNPJFJHRSA-N	-2	3	568.534	2.978	1	30		KFEFHL
COc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)[N-][C@@H](CC#Cc3ccccc3)C(=O)[O-])s2)cc1	ZINC000026006690	561765600	/nfs/dbraw/zinc/76/56/00/561765600.db2.gz	PSKXAYSNQRZKIG-IBGZPJMESA-N	-2	3	505.595	2.763	1	30		KFEFHL
COc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)[N-][C@H](CC#Cc3ccccc3)C(=O)[O-])s2)cc1	ZINC000026006697	561765639	/nfs/dbraw/zinc/76/56/39/561765639.db2.gz	PSKXAYSNQRZKIG-LJQANCHMSA-N	-2	3	505.595	2.763	1	30		KFEFHL
COc1ccc(S(=O)(=O)c2csc(S(=O)(=O)[N-][C@@H](CC#Cc3ccccc3)C(=O)[O-])c2)cc1	ZINC000026012600	561765997	/nfs/dbraw/zinc/76/59/97/561765997.db2.gz	WUKUJFFVJZRRNH-FQEVSTJZSA-N	-2	3	505.595	2.763	1	30		KFEFHL
COc1ccc(S(=O)(=O)c2csc(S(=O)(=O)[N-][C@H](CC#Cc3ccccc3)C(=O)[O-])c2)cc1	ZINC000026012607	561766026	/nfs/dbraw/zinc/76/60/26/561766026.db2.gz	WUKUJFFVJZRRNH-HXUWFJFHSA-N	-2	3	505.595	2.763	1	30		KFEFHL
O=C([O-])CCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)N[O-]	ZINC000026386424	561784629	/nfs/dbraw/zinc/78/46/29/561784629.db2.gz	JJZXSGSWLVQWHL-GGAORHGYSA-N	-2	3	581.110	2.727	1	30		KFEFHL
CC[C@H](C)[C@H]([N-]S(=O)(=O)c1cc(Br)c(Br)s1)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)N[O-]	ZINC000026501267	561795581	/nfs/dbraw/zinc/79/55/81/561795581.db2.gz	JLIGEJJOUUBVBO-NUTKFTJISA-N	-2	3	670.402	2.883	1	30		KFEFHL
CC[C@H](C)[C@H]([N-]S(=O)(=O)c1cc(Br)c(Br)s1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[O-]	ZINC000026569240	561797677	/nfs/dbraw/zinc/79/76/77/561797677.db2.gz	YHXYBKTUMVXYMZ-QWRKXWFKSA-N	-2	3	604.368	2.656	1	30		KFEFHL
CC[C@H](C)[C@H]([N-]S(=O)(=O)c1cc(Br)c(Br)s1)C(=O)N[C@H](Cc1cscn1)C(=O)N[O-]	ZINC000026569244	561797758	/nfs/dbraw/zinc/79/77/58/561797758.db2.gz	YHXYBKTUMVXYMZ-KDDOJWQBSA-N	-2	3	604.368	2.656	1	30		KFEFHL
C#CCN(Cc1ccc2nc(C(F)F)[n-]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026828905	561822528	/nfs/dbraw/zinc/82/25/28/561822528.db2.gz	DQLSOZZEWXTSGQ-IBGZPJMESA-N	-3	3	512.469	2.961	1	30		KFEFHL
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1C(=O)[O-])C(=O)N[O-]	ZINC000026994619	561832993	/nfs/dbraw/zinc/83/29/93/561832993.db2.gz	NHYKXKJQMNWIQQ-HKBOAZHASA-N	-2	3	515.632	2.734	1	30		KFEFHL
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSC/C(=N/[O-])c1ccccc1)C(=O)N[O-]	ZINC000026997164	561833382	/nfs/dbraw/zinc/83/33/82/561833382.db2.gz	SRZDPHWYVHVPRF-LOCXMCBZSA-N	-2	3	528.675	2.856	1	30		KFEFHL
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSC/C(=N\[O-])c1ccccc1)C(=O)N[O-]	ZINC000027078970	561834653	/nfs/dbraw/zinc/83/46/53/561834653.db2.gz	YEXZAEUEIDKJBS-AXPLABKQSA-N	-2	3	548.665	2.791	1	30		KFEFHL
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSC/C(=N/[O-])c1ccccc1)C(=O)N[O-]	ZINC000027088638	561836813	/nfs/dbraw/zinc/83/68/13/561836813.db2.gz	ASJSXGQYBOTJQX-AMIWDGMXSA-N	-2	3	514.648	2.595	1	30		KFEFHL
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCCSc2nnn[n-]2)C(=O)[O-])c(F)c1	ZINC000027300923	561848977	/nfs/dbraw/zinc/84/89/77/561848977.db2.gz	VZYWXVNPFBVQHB-QHCPKHFHSA-N	-2	3	592.657	2.978	1	30		KFEFHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H]([N-]C(=O)C(F)(F)F)C[C@@H](C)O1	ZINC000027548574	561867486	/nfs/dbraw/zinc/86/74/86/561867486.db2.gz	MZPVBBDFQRWCAK-LYXXURBMSA-N	-2	3	605.518	2.860	1	30		KFEFHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)C[C@@H](C)O1	ZINC000027548581	561867509	/nfs/dbraw/zinc/86/75/09/561867509.db2.gz	MZPVBBDFQRWCAK-VMQKWGEKSA-N	-2	3	605.518	2.860	1	30		KFEFHL
CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)N[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	ZINC000029483511	562027856	/nfs/dbraw/zinc/02/78/56/562027856.db2.gz	ADDVARAEASKHJS-ZEQRLZLVSA-N	-2	3	614.696	2.739	1	30		KFEFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000029552327	562031336	/nfs/dbraw/zinc/03/13/36/562031336.db2.gz	SPFMBHDFKNTCDY-GQZHKIKZSA-N	-2	3	605.518	2.859	1	30		KFEFHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000029552327	562031334	/nfs/dbraw/zinc/03/13/34/562031334.db2.gz	SPFMBHDFKNTCDY-GQZHKIKZSA-N	-2	3	605.518	2.859	1	30		KFEFHL
C/C=C/C=C/c1cc2cc3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C1=O)C(=O)c1c(O)c(OCCN(C)C)cc([O-])c1C2=O	ZINC000043524543	562649082	/nfs/dbraw/zinc/64/90/82/562649082.db2.gz	AZWRTFYUATVFHX-NIHAGLRWSA-N	-2	3	596.592	2.886	1	30		KFEFHL
C/C=C/C=C/c1cc2cc3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C1=O)C(=O)c1c(O)c(N3CCOCC3)cc([O-])c1C2=O	ZINC000044052500	562651797	/nfs/dbraw/zinc/65/17/97/562651797.db2.gz	MTDIGGNCCXONEH-GMQUUGCISA-N	-2	3	594.576	2.782	1	30		KFEFHL
CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccsc1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C	ZINC000049069171	562664061	/nfs/dbraw/zinc/66/40/61/562664061.db2.gz	OITITKDNZUWOJB-DNQXCXABSA-N	-2	3	512.496	2.646	1	30		KFEFHL
CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccsc1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C	ZINC000049069171	562664060	/nfs/dbraw/zinc/66/40/60/562664060.db2.gz	OITITKDNZUWOJB-DNQXCXABSA-N	-2	3	512.496	2.646	1	30		KFEFHL
CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccsc1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C	ZINC000049069171	562664059	/nfs/dbraw/zinc/66/40/59/562664059.db2.gz	OITITKDNZUWOJB-DNQXCXABSA-N	-2	3	512.496	2.646	1	30		KFEFHL
CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccsc1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C	ZINC000049069173	562664031	/nfs/dbraw/zinc/66/40/31/562664031.db2.gz	OITITKDNZUWOJB-BJKOFHAPSA-N	-2	3	512.496	2.646	1	30		KFEFHL
CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccsc1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C	ZINC000049069173	562664030	/nfs/dbraw/zinc/66/40/30/562664030.db2.gz	OITITKDNZUWOJB-BJKOFHAPSA-N	-2	3	512.496	2.646	1	30		KFEFHL
CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccsc1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C	ZINC000049069173	562664029	/nfs/dbraw/zinc/66/40/29/562664029.db2.gz	OITITKDNZUWOJB-BJKOFHAPSA-N	-2	3	512.496	2.646	1	30		KFEFHL
CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccs1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C	ZINC000049126009	562664800	/nfs/dbraw/zinc/66/48/00/562664800.db2.gz	GORRIYWBJWWIDB-DNQXCXABSA-N	-2	3	512.496	2.646	1	30		KFEFHL
CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccs1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C	ZINC000049126009	562664799	/nfs/dbraw/zinc/66/47/99/562664799.db2.gz	GORRIYWBJWWIDB-DNQXCXABSA-N	-2	3	512.496	2.646	1	30		KFEFHL
CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccs1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C	ZINC000049126009	562664798	/nfs/dbraw/zinc/66/47/98/562664798.db2.gz	GORRIYWBJWWIDB-DNQXCXABSA-N	-2	3	512.496	2.646	1	30		KFEFHL
CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccs1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C	ZINC000049126011	562664794	/nfs/dbraw/zinc/66/47/94/562664794.db2.gz	GORRIYWBJWWIDB-BJKOFHAPSA-N	-2	3	512.496	2.646	1	30		KFEFHL
CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccs1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C	ZINC000049126011	562664793	/nfs/dbraw/zinc/66/47/93/562664793.db2.gz	GORRIYWBJWWIDB-BJKOFHAPSA-N	-2	3	512.496	2.646	1	30		KFEFHL
CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccs1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C	ZINC000049126011	562664792	/nfs/dbraw/zinc/66/47/92/562664792.db2.gz	GORRIYWBJWWIDB-BJKOFHAPSA-N	-2	3	512.496	2.646	1	30		KFEFHL
CCCCC=C(Cl)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000049626479	562667196	/nfs/dbraw/zinc/66/71/96/562667196.db2.gz	XKLLMEMCOLZHHP-MYZZOLEISA-N	-2	3	531.005	2.891	1	30		KFEFHL
CCCCC=C(Cl)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000049626479	562667195	/nfs/dbraw/zinc/66/71/95/562667195.db2.gz	XKLLMEMCOLZHHP-MYZZOLEISA-N	-2	3	531.005	2.891	1	30		KFEFHL
COc1ccc(CNC(=O)N2C(=O)c3c4c(c([O-])cc3O[C@H]2OC)[C@@]2(C)C(=CC(=O)C(C(C)=O)=C2[O-])O4)cc1	ZINC000049780660	562682054	/nfs/dbraw/zinc/68/20/54/562682054.db2.gz	FIJFLCOQYCCFDW-KAYWLYCHSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1ccc(CNC(=O)N2C(=O)c3c4c(c([O-])cc3O[C@H]2OC)[C@@]2(C)C(=CC(=O)C(=C(C)[O-])C2=O)O4)cc1	ZINC000049780660	562682053	/nfs/dbraw/zinc/68/20/53/562682053.db2.gz	FIJFLCOQYCCFDW-KAYWLYCHSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1ccc(CNC(=O)N2C(=O)c3c4c(c([O-])cc3O[C@H]2OC)[C@@]2(C)C(=CC([O-])=C(C(C)=O)C2=O)O4)cc1	ZINC000049780660	562682052	/nfs/dbraw/zinc/68/20/52/562682052.db2.gz	FIJFLCOQYCCFDW-KAYWLYCHSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1ccc(CNC(=O)N2C(=O)c3c4c(c([O-])cc3O[C@@H]2OC)[C@@]2(C)C(=CC(=O)C(C(C)=O)=C2[O-])O4)cc1	ZINC000049780661	562682107	/nfs/dbraw/zinc/68/21/07/562682107.db2.gz	FIJFLCOQYCCFDW-RRPNLBNLSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1ccc(CNC(=O)N2C(=O)c3c4c(c([O-])cc3O[C@@H]2OC)[C@@]2(C)C(=CC(=O)C(=C(C)[O-])C2=O)O4)cc1	ZINC000049780661	562682106	/nfs/dbraw/zinc/68/21/06/562682106.db2.gz	FIJFLCOQYCCFDW-RRPNLBNLSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1ccc(CNC(=O)N2C(=O)c3c4c(c([O-])cc3O[C@@H]2OC)[C@@]2(C)C(=CC([O-])=C(C(C)=O)C2=O)O4)cc1	ZINC000049780661	562682105	/nfs/dbraw/zinc/68/21/05/562682105.db2.gz	FIJFLCOQYCCFDW-RRPNLBNLSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1cccc(CNC(=O)N2C(=O)c3c4c(c([O-])cc3O[C@H]2OC)[C@@]2(C)C(=CC(=O)C(C(C)=O)=C2[O-])O4)c1	ZINC000049780900	562682482	/nfs/dbraw/zinc/68/24/82/562682482.db2.gz	KRPWDGUDIICZLF-KAYWLYCHSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1cccc(CNC(=O)N2C(=O)c3c4c(c([O-])cc3O[C@H]2OC)[C@@]2(C)C(=CC(=O)C(=C(C)[O-])C2=O)O4)c1	ZINC000049780900	562682481	/nfs/dbraw/zinc/68/24/81/562682481.db2.gz	KRPWDGUDIICZLF-KAYWLYCHSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1cccc(CNC(=O)N2C(=O)c3c4c(c([O-])cc3O[C@H]2OC)[C@@]2(C)C(=CC([O-])=C(C(C)=O)C2=O)O4)c1	ZINC000049780900	562682480	/nfs/dbraw/zinc/68/24/80/562682480.db2.gz	KRPWDGUDIICZLF-KAYWLYCHSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1cccc(CNC(=O)N2C(=O)c3c4c(c([O-])cc3O[C@@H]2OC)[C@@]2(C)C(=CC(=O)C(C(C)=O)=C2[O-])O4)c1	ZINC000049780902	562682442	/nfs/dbraw/zinc/68/24/42/562682442.db2.gz	KRPWDGUDIICZLF-RRPNLBNLSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1cccc(CNC(=O)N2C(=O)c3c4c(c([O-])cc3O[C@@H]2OC)[C@@]2(C)C(=CC(=O)C(=C(C)[O-])C2=O)O4)c1	ZINC000049780902	562682441	/nfs/dbraw/zinc/68/24/41/562682441.db2.gz	KRPWDGUDIICZLF-RRPNLBNLSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1cccc(CNC(=O)N2C(=O)c3c4c(c([O-])cc3O[C@@H]2OC)[C@@]2(C)C(=CC([O-])=C(C(C)=O)C2=O)O4)c1	ZINC000049780902	562682440	/nfs/dbraw/zinc/68/24/40/562682440.db2.gz	KRPWDGUDIICZLF-RRPNLBNLSA-N	-2	3	536.493	2.593	1	30		KFEFHL
C=C(C)[C@@H](O)Cc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)ccc1[O-]	ZINC000049781485	562683092	/nfs/dbraw/zinc/68/30/92/562683092.db2.gz	NXIHCVXNQGOJKR-GDVIQXOZSA-N	-2	3	628.631	2.598	1	30		KFEFHL
C=C(C)[C@H](O)Cc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)ccc1[O-]	ZINC000049781486	562683073	/nfs/dbraw/zinc/68/30/73/562683073.db2.gz	NXIHCVXNQGOJKR-FGGVPMAGSA-N	-2	3	628.631	2.598	1	30		KFEFHL
O=C(Nc1ccccc1)C(N=Nc1cc(S(=O)(=O)[O-])ccc1[O-])=N[N-]c1cc(S(=O)(=O)[O-])ccc1[O-]	ZINC000049783821	562683226	/nfs/dbraw/zinc/68/32/26/562683226.db2.gz	YOARBEPNAHWQLK-DYBOKRGISA-N	-5	3	535.516	2.739	1	30		KFEFHL
COc1ccccc1CNC(=O)N1C(=O)c2c3c(c([O-])cc2O[C@H]1OC)[C@@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O3	ZINC000049802532	562685789	/nfs/dbraw/zinc/68/57/89/562685789.db2.gz	ZWXFRBJTKQQNOH-KAYWLYCHSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1ccccc1CNC(=O)N1C(=O)c2c3c(c([O-])cc2O[C@H]1OC)[C@@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O3	ZINC000049802532	562685788	/nfs/dbraw/zinc/68/57/88/562685788.db2.gz	ZWXFRBJTKQQNOH-KAYWLYCHSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1ccccc1CNC(=O)N1C(=O)c2c3c(c([O-])cc2O[C@H]1OC)[C@@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O3	ZINC000049802532	562685787	/nfs/dbraw/zinc/68/57/87/562685787.db2.gz	ZWXFRBJTKQQNOH-KAYWLYCHSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1ccccc1CNC(=O)N1C(=O)c2c3c(c([O-])cc2O[C@@H]1OC)[C@@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O3	ZINC000049802533	562685775	/nfs/dbraw/zinc/68/57/75/562685775.db2.gz	ZWXFRBJTKQQNOH-RRPNLBNLSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1ccccc1CNC(=O)N1C(=O)c2c3c(c([O-])cc2O[C@@H]1OC)[C@@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O3	ZINC000049802533	562685774	/nfs/dbraw/zinc/68/57/74/562685774.db2.gz	ZWXFRBJTKQQNOH-RRPNLBNLSA-N	-2	3	536.493	2.593	1	30		KFEFHL
COc1ccccc1CNC(=O)N1C(=O)c2c3c(c([O-])cc2O[C@@H]1OC)[C@@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O3	ZINC000049802533	562685773	/nfs/dbraw/zinc/68/57/73/562685773.db2.gz	ZWXFRBJTKQQNOH-RRPNLBNLSA-N	-2	3	536.493	2.593	1	30		KFEFHL
CC(C)[C@H](NC(=O)C(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(=O)[N-][C@@H](CC(=O)[O-])C(=O)COc1c(F)c(F)cc(F)c1F	ZINC000049836419	562687909	/nfs/dbraw/zinc/68/79/09/562687909.db2.gz	PKFYFLXGNKKTBC-UGZDLDLSSA-N	-2	3	631.404	2.625	1	30		KFEFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1	ZINC000058475482	562697973	/nfs/dbraw/zinc/69/79/73/562697973.db2.gz	SPFMBHDFKNTCDY-HODNIHJLSA-N	-2	3	605.518	2.859	1	30		KFEFHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1	ZINC000058475482	562697972	/nfs/dbraw/zinc/69/79/72/562697972.db2.gz	SPFMBHDFKNTCDY-HODNIHJLSA-N	-2	3	605.518	2.859	1	30		KFEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(cc5ccc(CN(C)c6ccccc6)cc5c4O)C[C@H]3C[C@@H]12	ZINC000071280664	562716541	/nfs/dbraw/zinc/71/65/41/562716541.db2.gz	YZAIKAKHRAENEV-UOSGFGQCSA-N	-2	3	583.641	2.910	1	30		KFEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(cc5ccc(-c6ccccc6)cc5c4O)C[C@H]3C[C@@H]12	ZINC000071295705	562717327	/nfs/dbraw/zinc/71/73/27/562717327.db2.gz	MEBMFMUEINTSNB-YSZMQTSISA-N	-2	3	540.572	2.941	1	30		KFEFHL
COc1cc([O-])c2c3c1c1c(OC)cc([O-])c4c1c1c3C(=C(OC)C2=O)[C@]2(O)O[C@@H](C)C[C@@]1([C@H](OC)C4=O)[C@@]2(C)O	ZINC000084602512	562744034	/nfs/dbraw/zinc/74/40/34/562744034.db2.gz	BICCOWDUSAMKDM-ADIQIQHOSA-N	-2	3	564.543	2.686	1	30		KFEFHL
CCCCCCC[C@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2cc(C(=O)[O-])cc3cc(C)c(C(C)=O)c([O-])c32)O[C@@H]1CO	ZINC000085511827	560073628	/nfs/dbraw/zinc/07/36/28/560073628.db2.gz	WMJBFXYAOJSZBE-TUMOOCHZSA-N	-2	3	520.575	2.664	1	30	biogenic,in-vitro	KFEFHL
Nc1nc(/C(=N/OCCSc2nnc(-c3cc(=O)c(O)c[n-]3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc5ccccc5s4)CS[C@H]23)cs1	ZINC000095542326	562756672	/nfs/dbraw/zinc/75/66/72/562756672.db2.gz	VEMHVMVQBUWPMP-LVGJBDFCSA-N	-2	3	785.893	2.823	1	30		KFEFHL
COc1ccc(CCN(CCC(=O)N[O-])S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1	ZINC000095562514	562763732	/nfs/dbraw/zinc/76/37/32/562763732.db2.gz	OCLASTRUWMWJRA-UHFFFAOYSA-N	-2	3	533.628	2.625	1	30		KFEFHL
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(Cl)c4[O-])nc3)NC(=O)[N-]C1=O)C2	ZINC000096173611	562791429	/nfs/dbraw/zinc/79/14/29/562791429.db2.gz	ZANPSDXWLYKCQF-AREMUKBSSA-N	-2	3	502.914	2.702	1	30		KFEFHL
CCCCCCCCCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101274023	562810128	/nfs/dbraw/zinc/81/01/28/562810128.db2.gz	IVQYOMHZGMHLNU-CVIWLNOZSA-N	-2	3	613.708	2.732	1	30		KFEFHL
CCCCCCCCCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101274023	562810127	/nfs/dbraw/zinc/81/01/27/562810127.db2.gz	IVQYOMHZGMHLNU-CVIWLNOZSA-N	-2	3	613.708	2.732	1	30		KFEFHL
CCCCCCCCCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101274027	562810105	/nfs/dbraw/zinc/81/01/05/562810105.db2.gz	IVQYOMHZGMHLNU-IVNSAJMQSA-N	-2	3	613.708	2.732	1	30		KFEFHL
CCCCCCCCCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000101274027	562810104	/nfs/dbraw/zinc/81/01/04/562810104.db2.gz	IVQYOMHZGMHLNU-IVNSAJMQSA-N	-2	3	613.708	2.732	1	30		KFEFHL
CCCCCCCCCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101274029	562810190	/nfs/dbraw/zinc/81/01/90/562810190.db2.gz	IVQYOMHZGMHLNU-GNFQQLNUSA-N	-2	3	613.708	2.732	1	30		KFEFHL
CCCCCCCCCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101274029	562810189	/nfs/dbraw/zinc/81/01/89/562810189.db2.gz	IVQYOMHZGMHLNU-GNFQQLNUSA-N	-2	3	613.708	2.732	1	30		KFEFHL
CCCCCCCCCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101274034	562810159	/nfs/dbraw/zinc/81/01/59/562810159.db2.gz	IVQYOMHZGMHLNU-BTMBYWEESA-N	-2	3	613.708	2.732	1	30		KFEFHL
CCCCCCCCCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000101274034	562810158	/nfs/dbraw/zinc/81/01/58/562810158.db2.gz	IVQYOMHZGMHLNU-BTMBYWEESA-N	-2	3	613.708	2.732	1	30		KFEFHL
Cc1nc(NCC(=O)[O-])sc1S(=O)(=O)[N-]c1ccc2c(c1)N([O-])C(=O)C2=C([O-])c1ccccc1	ZINC000103238386	562819152	/nfs/dbraw/zinc/81/91/52/562819152.db2.gz	AZPICIZDBPKHBW-ZCXUNETKSA-N	-4	3	502.530	2.911	1	30		KFEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccc(Cl)c(Cl)c4)[C@H]3[C@H](O)[C@@H]12	ZINC000150577495	562845353	/nfs/dbraw/zinc/84/53/53/562845353.db2.gz	QDMKGDGMISSWPG-BRSWNBMKSA-N	-2	3	635.522	2.716	1	30		KFEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccc(Cl)c(Cl)c4)[C@H]3[C@H](O)[C@H]12	ZINC000150577498	562845350	/nfs/dbraw/zinc/84/53/50/562845350.db2.gz	QDMKGDGMISSWPG-XRJXTYFKSA-N	-2	3	635.522	2.716	1	30		KFEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccc(Cl)c(Cl)c4)[C@@H]3[C@H](O)[C@@H]12	ZINC000150577500	562845372	/nfs/dbraw/zinc/84/53/72/562845372.db2.gz	QDMKGDGMISSWPG-BVEYFSHISA-N	-2	3	635.522	2.716	1	30		KFEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSCc4ccc(Cl)c(Cl)c4)[C@@H]3[C@H](O)[C@H]12	ZINC000150577502	562845347	/nfs/dbraw/zinc/84/53/47/562845347.db2.gz	QDMKGDGMISSWPG-FETKKSMKSA-N	-2	3	635.522	2.716	1	30		KFEFHL
O=C(CCCCNc1nc([N-]S(=O)(=O)c2ccc(F)cc2)nc2c1ncn2Cc1ccccc1)N[O-]	ZINC000653693454	562906860	/nfs/dbraw/zinc/90/68/60/562906860.db2.gz	SMVJYARKZKRWEK-UHFFFAOYSA-N	-2	3	513.555	2.902	1	30		KFEFHL
COc1ccc(S(=O)(=O)[N-]c2nc3c(ncn3Cc3ccccc3)c(NCCCCC(=O)N[O-])n2)cc1	ZINC000653699260	562907228	/nfs/dbraw/zinc/90/72/28/562907228.db2.gz	QFIKEZOYYWEZKB-UHFFFAOYSA-N	-2	3	525.591	2.772	1	30		KFEFHL
Cc1cc(O)c2c(c1)C(=O)[C@@]13Oc4c5cc(C)cc(O)c5c([O-])c5c4[C@H]([C@@H]1[C@@H](O)CC(=O)C3=C2[O-])[C@@H](O)CC5=O	ZINC000102834966	562813406	/nfs/dbraw/zinc/81/34/06/562813406.db2.gz	FGOBSKJMUFAKJO-GJXVZKDGSA-N	-2	3	544.512	2.851	3	30		KFEFHL