smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1C(C)=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-]	ZINC000013553493	562973355	/nfs/dbraw/zinc/97/33/55/562973355.db2.gz	JNAJRKGLPZBMGR-LJQANCHMSA-N	-2	0	454.910	3.773	1	0		JHAFRL
CCN(c1ccccc1)c1nc(N)nc([N-]S(=O)(=O)c2cc(C)c(Cl)cc2[S-])n1	ZINC000027312572	563042569	/nfs/dbraw/zinc/04/25/69/563042569.db2.gz	WNHQKPWRNTVPLL-UHFFFAOYSA-N	-2	0	450.977	3.663	1	0		JHAFRL
COc1cc2c(cc1OP(=O)([O-])[O-])CC[C@H]1[C@@H]3CC[C@H](OP(=O)([O-])[O-])[C@@]3(C)CC[C@H]21	ZINC000028870326	563084150	/nfs/dbraw/zinc/08/41/50/563084150.db2.gz	GLELPGMUMXTLBZ-SSTWWWIQSA-N	-4	0	462.372	3.501	1	0		JHAFRL
CCN1C(C)=C(C(=O)NCc2ccccc2)[C@H](c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-]	ZINC000013553494	562973359	/nfs/dbraw/zinc/97/33/59/562973359.db2.gz	JNAJRKGLPZBMGR-IBGZPJMESA-N	-2	0	454.910	3.773	1	0		JHAFRL
CC(C)C[C@H](N[P@@](=O)([O-])OC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013861244	563002502	/nfs/dbraw/zinc/00/25/02/563002502.db2.gz	PPBZUKXLZSIOCG-SFTDATJTSA-N	-2	0	479.514	3.734	1	0		JHAFRL
CC(C)(C)C(=O)OCOP(=O)([O-])C(Cl)(Cl)[P@](=O)([O-])OCOC(=O)C(C)(C)C	ZINC000027559484	563046678	/nfs/dbraw/zinc/04/66/78/563046678.db2.gz	ZFIUVNILADYOSV-UHFFFAOYSA-N	-2	0	473.179	3.573	1	0		JHAFRL
CC(=O)Oc1cc(S(=O)(=O)[N-]c2nc(Nc3ccc(C)cc3)n[nH]2)c([S-])cc1Cl	ZINC000001642337	562922103	/nfs/dbraw/zinc/92/21/03/562922103.db2.gz	QDGCHIVLMLBEDK-UHFFFAOYSA-N	-2	0	453.933	3.525	1	0		JHAFRL
NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(OP(=O)([O-])[O-])c4)c3O)cc2c1	ZINC000026376095	563026101	/nfs/dbraw/zinc/02/61/01/563026101.db2.gz	POVFJRKQEYTKEW-UHFFFAOYSA-N	-2	0	481.401	3.590	1	0		JHAFRL
O=C([O-])[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026503292	563029274	/nfs/dbraw/zinc/02/92/74/563029274.db2.gz	UUBAALPQXOTLGM-SDHSZQHLSA-N	-2	0	459.542	3.991	1	0		JHAFRL
O=C([O-])[C@@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026568881	563029811	/nfs/dbraw/zinc/02/98/11/563029811.db2.gz	NUTAGQDBBZLJPH-TWJOJJKGSA-N	-2	0	489.568	3.965	1	0		JHAFRL
COc1c(N2CCc3sc(C(=O)[O-])cc3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000028821935	563080874	/nfs/dbraw/zinc/08/08/74/563080874.db2.gz	PKPWPKXXEQSGLJ-UHFFFAOYSA-N	-2	0	458.467	3.505	1	0		JHAFRL
O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1OP(=O)([O-])[O-]	ZINC000002007869	562924484	/nfs/dbraw/zinc/92/44/84/562924484.db2.gz	KZYBXDWJXXTNFR-UHFFFAOYSA-N	-2	0	450.693	3.695	1	0		JHAFRL
O=C([O-])CCCCCCCOc1ccc(NC(=O)C2=C([O-])[C@@H](Cc3ccc(O)cc3)NC2=O)cc1	ZINC000018031470	563014399	/nfs/dbraw/zinc/01/43/99/563014399.db2.gz	IBMVPMQUDGMSJE-OAQYLSRUSA-N	-2	0	482.533	3.688	1	0		JHAFRL
CCCCC[C@H](NC(=O)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)NCc1ccccc1	ZINC000026489158	563028374	/nfs/dbraw/zinc/02/83/74/563028374.db2.gz	JWTWKUJXURBDCE-IBGZPJMESA-N	-2	0	468.437	3.909	1	0		JHAFRL
Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CCCC3)cc2)c1	ZINC000028220221	563057875	/nfs/dbraw/zinc/05/78/75/563057875.db2.gz	ZMAPOBYFRVBFOX-JOCHJYFZSA-N	-2	0	496.560	3.610	1	0		JHAFRL
CCCCc1ccc(C(=O)N(C)CC(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000028250578	563058979	/nfs/dbraw/zinc/05/89/79/563058979.db2.gz	INYUNOMHKJYKKB-UHFFFAOYSA-N	-2	0	476.529	3.761	1	0		JHAFRL
O=C([O-])c1cc2c3ccccc3n(Cc3ccccc3)c2c(CCN2C(=O)CC[C@@H]2C(=O)[O-])n1	ZINC000045286179	563183967	/nfs/dbraw/zinc/18/39/67/563183967.db2.gz	BKVZXSPLJKXJSG-JOCHJYFZSA-N	-2	0	457.486	3.554	1	0		JHAFRL
COc1ccc(C(c2c([O-])c3ccccc3n(C)c2=O)c2c([O-])c3ccccc3n(C)c2=O)cc1	ZINC000005810341	562934862	/nfs/dbraw/zinc/93/48/62/562934862.db2.gz	SLKUMQAVNHTONZ-UHFFFAOYSA-N	-2	0	468.509	3.990	1	0		JHAFRL
Cc1cc(Cl)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2n1	ZINC000013726067	562984894	/nfs/dbraw/zinc/98/48/94/562984894.db2.gz	WYUZFANHEGPQLB-FQEVSTJZSA-N	-2	0	455.898	3.857	1	0		JHAFRL
COc1ccc([C@@H]2c3nc(CCC(=O)[O-])ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)[O-])cc1	ZINC000013859858	563001735	/nfs/dbraw/zinc/00/17/35/563001735.db2.gz	QZLAMPMKCJHEKL-KMDXXIMOSA-N	-2	0	461.470	3.814	1	0		JHAFRL
O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1COP(=O)([O-])[O-]	ZINC000029410236	563103186	/nfs/dbraw/zinc/10/31/86/563103186.db2.gz	KGUXJOZJVPMIEH-UHFFFAOYSA-N	-2	0	464.720	3.833	1	0		JHAFRL
O=C([O-])c1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)[O-])cc3C2=O)cc1	ZINC000049036167	563198917	/nfs/dbraw/zinc/19/89/17/563198917.db2.gz	AMTIHSCEDFXUFY-UHFFFAOYSA-N	-2	0	464.817	3.789	1	0		JHAFRL
CC1(C)CC2(CC(C)(C)c3ccc(OS(=O)(=O)[O-])cc32)c2cc(OS(=O)(=O)[O-])ccc21	ZINC000001547763	562921086	/nfs/dbraw/zinc/92/10/86/562921086.db2.gz	KDSVCEVNYWAYOL-UHFFFAOYSA-N	-2	0	468.549	3.699	1	0		JHAFRL
O=C([O-])COc1c(Br)c(-c2cccc(NC3CCOCC3)c2)sc1C(=O)[O-]	ZINC000028711537	563076552	/nfs/dbraw/zinc/07/65/52/563076552.db2.gz	SEPNCGVQVYWECA-UHFFFAOYSA-N	-2	0	456.314	3.930	1	0		JHAFRL
O=C([O-])CCCCN(C(=O)N1CCOCC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000013682664	562984290	/nfs/dbraw/zinc/98/42/90/562984290.db2.gz	NJHMKFSATBCLQS-UHFFFAOYSA-N	-2	0	472.382	3.512	1	0		JHAFRL
CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)NCc1cccc(CC2CCCCC2)c1	ZINC000026397135	563027407	/nfs/dbraw/zinc/02/74/07/563027407.db2.gz	JDPNDWJFSSIKLB-DEOSSOPVSA-N	-2	0	488.521	3.645	1	0		JHAFRL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026503289	563029217	/nfs/dbraw/zinc/02/92/17/563029217.db2.gz	UUBAALPQXOTLGM-UBFVSLLYSA-N	-2	0	459.542	3.991	1	0		JHAFRL
O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1	ZINC000026578274	563031097	/nfs/dbraw/zinc/03/10/97/563031097.db2.gz	IDYKIRFVJVFVPN-IRLDBZIGSA-N	-2	0	489.480	3.535	1	0		JHAFRL
CC(C)NC(=O)Nc1cccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2Br)c1	ZINC000028711530	563076458	/nfs/dbraw/zinc/07/64/58/563076458.db2.gz	LKCRHCAPAVALHA-UHFFFAOYSA-N	-2	0	457.302	3.869	1	0		JHAFRL
CCOCCOCCOCCOc1ccccc1C(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000029231187	563099044	/nfs/dbraw/zinc/09/90/44/563099044.db2.gz	PPRCJOXYWCLWMG-UHFFFAOYSA-N	-2	0	476.613	3.550	1	0		JHAFRL
O=C([O-])C(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)(NC(=O)Cc1ccccc1)C(=O)[O-]	ZINC000040576736	563146525	/nfs/dbraw/zinc/14/65/25/563146525.db2.gz	FJFUCYMBQHGJGM-UHFFFAOYSA-N	-2	0	472.497	3.556	1	0		JHAFRL
COc1ccc2c([O-])c([C@@H](c3cccc([N-]S(=O)(=O)c4cn(C)cn4)c3)C3CC3)c(=O)oc2c1	ZINC000013756553	562988690	/nfs/dbraw/zinc/98/86/90/562988690.db2.gz	FVCKWPQMLLACPQ-OAQYLSRUSA-N	-2	0	481.530	3.583	1	0		JHAFRL
CC(C)C[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])c(Oc2ccccc2)c1)C(=O)[O-]	ZINC000028770376	563079097	/nfs/dbraw/zinc/07/90/97/563079097.db2.gz	VQPPLCCRWVWYKW-SFTDATJTSA-N	-2	0	484.549	3.937	1	0		JHAFRL
Nc1nc2cc(CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2nc1-c1ccccc1	ZINC000001638682	562922004	/nfs/dbraw/zinc/92/20/04/562922004.db2.gz	WNFGDTRSSXVNNW-OAQYLSRUSA-N	-2	0	499.527	3.539	1	0		JHAFRL
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1CC(F)(F)F	ZINC000013553484	562973344	/nfs/dbraw/zinc/97/33/44/562973344.db2.gz	KFEMTAUJMSZDJK-AWEZNQCLSA-N	-2	0	461.820	3.950	1	0		JHAFRL
CC(C)(C)c1ccc(CN2CCCC[C@H](NC(=O)c3ccc(OP(=O)([O-])[O-])cc3)C2=O)cc1	ZINC000013558783	562974517	/nfs/dbraw/zinc/97/45/17/562974517.db2.gz	DYWKARYBKVIDMT-NRFANRHFSA-N	-2	0	474.494	3.767	1	0		JHAFRL
COc1ccc2c(ccc(Br)c2C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1C(F)(F)F	ZINC000028376976	563062720	/nfs/dbraw/zinc/06/27/20/563062720.db2.gz	RYWCZYUPVZVLMV-LLVKDONJSA-N	-2	0	478.217	3.678	1	0		JHAFRL
O=C([O-])[C@@H](COc1ccccc1)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1nnn[n-]1	ZINC000029244123	563099378	/nfs/dbraw/zinc/09/93/78/563099378.db2.gz	HVAMQUDKCMUIGF-DHIUTWEWSA-N	-2	0	485.544	3.512	1	0		JHAFRL
CCCc1nc(-n2cccc2C(=O)[O-])c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832361	562999762	/nfs/dbraw/zinc/99/97/62/562999762.db2.gz	RFIZBGGCOVRMMX-UHFFFAOYSA-N	-2	0	497.515	3.918	1	0		JHAFRL
CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(CC(C)C)[C@@H](C(=O)[O-])C(C)C)cc1OC(C)C)C(=O)[O-]	ZINC000028769871	563079071	/nfs/dbraw/zinc/07/90/71/563079071.db2.gz	GADWNXYBFKBSDB-RBBKRZOGSA-N	-2	0	492.613	3.910	1	0		JHAFRL
CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(CC(C)C)[C@H](C(=O)[O-])C(C)C)cc1OC(C)C)C(=O)[O-]	ZINC000028769869	563079099	/nfs/dbraw/zinc/07/90/99/563079099.db2.gz	GADWNXYBFKBSDB-UNMCSNQZSA-N	-2	0	492.613	3.910	1	0		JHAFRL
O=C([O-])c1nc(-c2sccc2NC(=O)OCc2c(Cl)cccc2Cl)[nH]c(=O)c1[O-]	ZINC000003583367	562927213	/nfs/dbraw/zinc/92/72/13/562927213.db2.gz	SBPHTZDKEFBAPI-UHFFFAOYSA-N	-2	0	456.263	3.958	1	0		JHAFRL
O=C([O-])C[C@@](O)(C[C@H](O)CCCCCn1c2ccc(Cl)cc2c2c1CCCC2)C(=O)[O-]	ZINC000013781095	562992022	/nfs/dbraw/zinc/99/20/22/562992022.db2.gz	WITFDSOZXWEUOT-MWTRTKDXSA-N	-2	0	451.947	3.775	1	0		JHAFRL
O=C([O-])COc1c(Br)c(-c2ccc(NC(=O)c3cccnc3)cc2)sc1C(=O)[O-]	ZINC000014955126	563007440	/nfs/dbraw/zinc/00/74/40/563007440.db2.gz	PTBNMQSAVVUNTG-UHFFFAOYSA-N	-2	0	477.292	3.987	1	0		JHAFRL
O=C([O-])c1cc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)[O-])on1	ZINC000026575241	563030414	/nfs/dbraw/zinc/03/04/14/563030414.db2.gz	YDNHNVJASVGWCS-UHFFFAOYSA-N	-2	0	481.848	3.956	1	0		JHAFRL
O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1	ZINC000026578272	563031112	/nfs/dbraw/zinc/03/11/12/563031112.db2.gz	IDYKIRFVJVFVPN-RBBKRZOGSA-N	-2	0	489.480	3.535	1	0		JHAFRL
CCCCc1nnc(SCC(=O)[O-])n1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1	ZINC000013825613	562998435	/nfs/dbraw/zinc/99/84/35/562998435.db2.gz	ZRIBFKOEXSAQKT-UHFFFAOYSA-N	-2	0	468.535	3.796	1	0		JHAFRL
Cc1cc(Cl)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2n1	ZINC000013726075	562984897	/nfs/dbraw/zinc/98/48/97/562984897.db2.gz	LKUCDSDYBXYXRP-NRFANRHFSA-N	-2	0	469.925	3.881	1	0		JHAFRL
CCCCC[C@@H](NC(=O)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)NCc1ccccc1	ZINC000026489154	563028425	/nfs/dbraw/zinc/02/84/25/563028425.db2.gz	JWTWKUJXURBDCE-LJQANCHMSA-N	-2	0	468.437	3.909	1	0		JHAFRL
O=C([O-])CC[C@@]1(C(=O)[O-])C[C@H](C(=O)[O-])[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1	ZINC000028331020	563059512	/nfs/dbraw/zinc/05/95/12/563059512.db2.gz	PVYZRBLCPPJZQQ-ZJBJCVSYSA-N	-3	0	479.407	3.682	1	0		JHAFRL
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)NCC(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1	ZINC000029548080	563106099	/nfs/dbraw/zinc/10/60/99/563106099.db2.gz	YSQZCCMUIGPELQ-XDHOZWIPSA-N	-2	0	481.574	3.861	1	0		JHAFRL
O=C([O-])[C@H](COc1ccccc1)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1nnn[n-]1	ZINC000029244129	563099401	/nfs/dbraw/zinc/09/94/01/563099401.db2.gz	HVAMQUDKCMUIGF-PKTZIBPZSA-N	-2	0	485.544	3.512	1	0		JHAFRL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@H]1[C@@H](O)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)[O-])CC[C@@]21C	ZINC000012495977	574413020	/nfs/dbraw/zinc/41/30/20/574413020.db2.gz	WSBVSABEAXNERB-JOMCOHMOSA-N	-2	0	458.617	3.915	1	0	endogenous,in-man	JHAFRL
O=[P@@]([O-])(CCCNc1nc2c(ncn2C2CCCC2)c(Nc2ccccc2)n1)C[P@](=O)([O-])O	ZINC000013538698	562972925	/nfs/dbraw/zinc/97/29/25/562972925.db2.gz	KXQJOSUYJXZIHG-UHFFFAOYSA-N	-2	0	494.429	3.893	1	0		JHAFRL
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)[O-])c2)c1Br	ZINC000013815610	562996374	/nfs/dbraw/zinc/99/63/74/562996374.db2.gz	PZCFZONZHSIXRR-UHFFFAOYSA-N	-2	0	486.325	3.558	1	0		JHAFRL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H]1[C@@H](O)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)[O-])CC[C@@]21C	ZINC000012495974	574413021	/nfs/dbraw/zinc/41/30/21/574413021.db2.gz	WSBVSABEAXNERB-BKJSLFERSA-N	-2	0	458.617	3.915	1	0	endogenous,in-man	JHAFRL
Cc1ccccc1S(=O)(=O)[N-]c1cc(-c2ccc(S(C)(=O)=O)cc2)sc1C(=O)[O-]	ZINC000003654626	562927658	/nfs/dbraw/zinc/92/76/58/562927658.db2.gz	DQDZZXKMHJAUQM-UHFFFAOYSA-N	-2	0	451.547	3.626	1	0		JHAFRL
O=C([O-])CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](COc1ccccc1)C(=O)[O-]	ZINC000003824994	562929429	/nfs/dbraw/zinc/92/94/29/562929429.db2.gz	CXWNRJVOFAKQLW-DHIUTWEWSA-N	-2	0	461.514	3.883	1	0		JHAFRL
O=C([O-])c1cccc(C[C@H](C[P@@](=O)([O-])Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[O-])c1	ZINC000013686704	562984372	/nfs/dbraw/zinc/98/43/72/562984372.db2.gz	GFLIFKADJGYGKP-SNVBAGLBSA-N	-3	0	452.268	3.794	1	0		JHAFRL
CC(C)C[C@H](N[P@](=O)([O-])Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013861241	563002496	/nfs/dbraw/zinc/00/24/96/563002496.db2.gz	QGROZAKAUZTXDV-VXKWHMMOSA-N	-2	0	471.494	3.670	1	0		JHAFRL
Nc1nc2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2nc1-c1ccccc1	ZINC000017224350	563013948	/nfs/dbraw/zinc/01/39/48/563013948.db2.gz	WNFGDTRSSXVNNW-NRFANRHFSA-N	-2	0	499.527	3.539	1	0		JHAFRL
CC(C)[C@H](NC(=O)c1cccc2c1Oc1c(C(=O)N[C@H](C(=O)[O-])C(C)C)cccc1C2(C)C)C(=O)[O-]	ZINC000026388164	563027066	/nfs/dbraw/zinc/02/70/66/563027066.db2.gz	AJCCNSPYQOYLQT-PMACEKPBSA-N	-2	0	496.560	3.796	1	0		JHAFRL
O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1	ZINC000026578273	563031091	/nfs/dbraw/zinc/03/10/91/563031091.db2.gz	IDYKIRFVJVFVPN-UNMCSNQZSA-N	-2	0	489.480	3.535	1	0		JHAFRL
CC(C)NC(=O)Nc1ccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2Br)cc1	ZINC000014955156	563007406	/nfs/dbraw/zinc/00/74/06/563007406.db2.gz	OATSKYKDVWYSQG-UHFFFAOYSA-N	-2	0	457.302	3.869	1	0		JHAFRL
CC(=O)N1CCC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1	ZINC000028711539	563076568	/nfs/dbraw/zinc/07/65/68/563076568.db2.gz	BUFGKAAYFGVTPN-UHFFFAOYSA-N	-2	0	497.367	3.762	1	0		JHAFRL
CC(C)C[C@H](NC(=O)Cn1ccc2cc([N-]S(=O)(=O)c3cccc4cccnc43)ccc21)C(=O)[O-]	ZINC000035262510	563119620	/nfs/dbraw/zinc/11/96/20/563119620.db2.gz	WGDMUSXHIZFYNM-FQEVSTJZSA-N	-2	0	494.573	3.606	1	0		JHAFRL
O=C([O-])C(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)(NC(=O)c1ccccc1)C(=O)[O-]	ZINC000040584211	563146591	/nfs/dbraw/zinc/14/65/91/563146591.db2.gz	RLQNZTHTFUKEIH-UHFFFAOYSA-N	-2	0	458.470	3.627	1	0		JHAFRL
CCNC(=O)c1ccc(Oc2cccc(CC(=O)[O-])c2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1	ZINC000045319145	563187845	/nfs/dbraw/zinc/18/78/45/563187845.db2.gz	JMXZKNGEIWCMJY-UHFFFAOYSA-N	-2	0	468.531	3.965	1	0		JHAFRL
COc1ccc2c([O-])c([C@H](c3cccc([N-]S(=O)(=O)c4cn(C)cn4)c3)C3CC3)c(=O)oc2c1	ZINC000003815633	562928863	/nfs/dbraw/zinc/92/88/63/562928863.db2.gz	FVCKWPQMLLACPQ-NRFANRHFSA-N	-2	0	481.530	3.583	1	0		JHAFRL
CCCn1cnnc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)c(Cl)cc1[S-]	ZINC000013533018	562972305	/nfs/dbraw/zinc/97/23/05/562972305.db2.gz	UOJWUCNSORGZQV-UHFFFAOYSA-N	-2	0	465.988	3.992	1	0		JHAFRL
CCCc1nc(-n2ccc(C(=O)[O-])c2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832369	562999714	/nfs/dbraw/zinc/99/97/14/562999714.db2.gz	IDKHOMICJTUNEW-UHFFFAOYSA-N	-2	0	497.515	3.918	1	0		JHAFRL
O=C([O-])CCCC(=O)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)[O-]	ZINC000028520939	563066309	/nfs/dbraw/zinc/06/63/09/563066309.db2.gz	IHKORQUJPBOIHN-VBKFSLOCSA-N	-2	0	495.269	3.880	1	0		JHAFRL
O=C([O-])Cc1cc(S(=O)(=O)c2ccc(Sc3ccc(C(=O)[O-])cc3)cc2)ccc1C(=O)[O-]	ZINC000040862806	563150383	/nfs/dbraw/zinc/15/03/83/563150383.db2.gz	VFPHZBGPKAROOX-UHFFFAOYSA-N	-3	0	472.496	3.694	1	0		JHAFRL
O=C([O-])c1cc2c3ccccc3n(Cc3ccccc3)c2c(CCN2C(=O)CC[C@H]2C(=O)[O-])n1	ZINC000045286177	563183985	/nfs/dbraw/zinc/18/39/85/563183985.db2.gz	BKVZXSPLJKXJSG-QFIPXVFZSA-N	-2	0	457.486	3.554	1	0		JHAFRL
O=C([O-])Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)[O-])cc3C2=O)cc1	ZINC000049035343	563198685	/nfs/dbraw/zinc/19/86/85/563198685.db2.gz	GAAOWOJWHBNGIX-UHFFFAOYSA-N	-2	0	478.844	3.718	1	0		JHAFRL
CC(C)(C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(OP(=O)([O-])[O-])c1	ZINC000006718133	562938182	/nfs/dbraw/zinc/93/81/82/562938182.db2.gz	PKYLTOJBBHOYBN-VQTJNVASSA-N	-2	0	467.405	3.810	1	0		JHAFRL
CCN(Cc1ccc2nccc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013726082	562984907	/nfs/dbraw/zinc/98/49/07/562984907.db2.gz	LAHHZGCWMWTJOH-NRFANRHFSA-N	-2	0	469.925	3.963	1	0		JHAFRL
O=C([O-])CC[C@@H](NC(=O)c1ccc(CNc2cccc(C=C3SC(=S)NC3=O)c2)cc1)C(=O)[O-]	ZINC000040936772	563158088	/nfs/dbraw/zinc/15/80/88/563158088.db2.gz	AQJKYFLGRVVSNX-LVSMMTLPSA-N	-2	0	499.570	3.676	1	0		JHAFRL
CC(C)Cn1c(-c2ccc(P(=O)([O-])[O-])o2)nc2c1c(Br)cc(Br)c2N	ZINC000045288115	563184372	/nfs/dbraw/zinc/18/43/72/563184372.db2.gz	RXZNCHCSXGCWNX-UHFFFAOYSA-N	-2	0	493.092	3.863	1	0		JHAFRL
COc1ccc2c(ccc(Br)c2C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1C(F)(F)F	ZINC000028376968	563062703	/nfs/dbraw/zinc/06/27/03/563062703.db2.gz	RYWCZYUPVZVLMV-NSHDSACASA-N	-2	0	478.217	3.678	1	0		JHAFRL
O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1	ZINC000013474181	562966660	/nfs/dbraw/zinc/96/66/60/562966660.db2.gz	IDYKIRFVJVFVPN-IFMALSPDSA-N	-2	0	489.480	3.535	1	0		JHAFRL
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1CC(F)(F)F	ZINC000013553483	562973340	/nfs/dbraw/zinc/97/33/40/562973340.db2.gz	KFEMTAUJMSZDJK-CQSZACIVSA-N	-2	0	461.820	3.950	1	0		JHAFRL
Cc1cc(C(F)(F)F)cc(-n2nc([N-]S(=O)(=O)c3cc(C)c(Cl)cc3[S-])nc2N)n1	ZINC000008651893	562948505	/nfs/dbraw/zinc/94/85/05/562948505.db2.gz	PKUWAADOJBXUKE-UHFFFAOYSA-N	-2	0	478.909	3.623	1	0		JHAFRL
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2ccccc2C(=O)[O-])c1Br	ZINC000013815614	562996346	/nfs/dbraw/zinc/99/63/46/562996346.db2.gz	ZBFZAVXSCOSZFU-UHFFFAOYSA-N	-2	0	486.325	3.558	1	0		JHAFRL
Cc1cc(C(=O)Nc2cccc(C(=O)[O-])c2)cc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)c1C	ZINC000028571534	563071106	/nfs/dbraw/zinc/07/11/06/563071106.db2.gz	VBDTWWNMXKOSDG-UHFFFAOYSA-N	-2	0	468.487	3.753	1	0		JHAFRL
CCNC(=O)c1ccc(Oc2cccc(CC(=O)[O-])c2)c([N-]S(=O)(=O)c2ccccc2)c1	ZINC000045255968	563182644	/nfs/dbraw/zinc/18/26/44/563182644.db2.gz	MUKGFOVFTPVXOY-UHFFFAOYSA-N	-2	0	454.504	3.657	1	0		JHAFRL
CCCCn1cnnc1[N-]S(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1[S-]	ZINC000013533031	562972364	/nfs/dbraw/zinc/97/23/64/562972364.db2.gz	ZEIGFKHEKWOQGX-UHFFFAOYSA-N	-2	0	480.015	3.751	1	0		JHAFRL
O=C([O-])[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)[O-]	ZINC000026568884	563029950	/nfs/dbraw/zinc/02/99/50/563029950.db2.gz	NUTAGQDBBZLJPH-CYXNTTPDSA-N	-2	0	489.568	3.965	1	0		JHAFRL
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[P@@](=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@@]43C)[C@@H]1CCC2=O	ZINC000029130330	563096970	/nfs/dbraw/zinc/09/69/70/563096970.db2.gz	HIOSRMOCAZEVOO-KATOKOOASA-N	-3	0	499.541	3.991	1	0		JHAFRL
C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])COCc1cccc(C(=O)c2ccccc2)c1	ZINC000038969891	563135912	/nfs/dbraw/zinc/13/59/12/563135912.db2.gz	FRRDOMJIBSXIKE-XNTDXEJSSA-N	-3	0	456.324	3.607	1	0		JHAFRL
O=C([O-])C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1ccccc1Cl)C(=O)[O-]	ZINC000040892320	563153248	/nfs/dbraw/zinc/15/32/48/563153248.db2.gz	PJNADQRRHLSFDN-SFHVURJKSA-N	-2	0	455.854	3.795	1	0		JHAFRL
CC(C)CC(=O)c1c([O-])c(C=O)c([O-])c(Cc2c(O)c(C=O)c([O-])c(C(=O)CC(C)C)c2O)c1O	ZINC000045389085	563194923	/nfs/dbraw/zinc/19/49/23/563194923.db2.gz	JINZJFKZMGSFPI-UHFFFAOYSA-N	-3	0	488.489	3.594	1	0		JHAFRL
O=C([O-])c1cccc(C[C@@H](C[P@](=O)([O-])Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[O-])c1	ZINC000013686697	562984440	/nfs/dbraw/zinc/98/44/40/562984440.db2.gz	GFLIFKADJGYGKP-JTQLQIEISA-N	-3	0	452.268	3.794	1	0		JHAFRL
CC(C)c1ccc2c(CCCC(=O)[N-]S(=O)(=O)c3ccccc3)cc(S(=O)(=O)[O-])c-2cc1	ZINC000029412315	563103343	/nfs/dbraw/zinc/10/33/43/563103343.db2.gz	PQXPAJDBWQRWPW-UHFFFAOYSA-N	-2	0	475.588	3.989	1	0		JHAFRL
O=C([O-])C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Oc1ccccc1Cl)C(=O)[O-]	ZINC000040892651	563153353	/nfs/dbraw/zinc/15/33/53/563153353.db2.gz	HRJGCMQHQMQCDZ-KRWDZBQOSA-N	-2	0	456.838	3.762	1	0		JHAFRL
COc1cc(Nc2n[nH]c([N-]S(=O)(=O)c3cc(C)c(Cl)cc3[S-])n2)cc(OC)c1OC	ZINC000001642334	562922094	/nfs/dbraw/zinc/92/20/94/562922094.db2.gz	DWBSMUGBPMNAMT-UHFFFAOYSA-N	-2	0	485.975	3.625	1	0		JHAFRL
O=C([O-])CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](COc1ccccc1)C(=O)[O-]	ZINC000003824995	562929387	/nfs/dbraw/zinc/92/93/87/562929387.db2.gz	CXWNRJVOFAKQLW-PKTZIBPZSA-N	-2	0	461.514	3.883	1	0		JHAFRL
CC(C)c1nc([N-]c2ccon2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000014978008	563010715	/nfs/dbraw/zinc/01/07/15/563010715.db2.gz	KTZCMSGWDSHEMY-NXVGNOFTSA-N	-2	0	456.474	3.738	1	0		JHAFRL
CC(C)C[C@@H](NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])c(Oc2ccccc2)c1)C(=O)[O-]	ZINC000028770374	563079110	/nfs/dbraw/zinc/07/91/10/563079110.db2.gz	VQPPLCCRWVWYKW-RTWAWAEBSA-N	-2	0	484.549	3.937	1	0		JHAFRL
O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)[O-])C2=O	ZINC000049036165	563198871	/nfs/dbraw/zinc/19/88/71/563198871.db2.gz	VYDMQCATDONZEN-UHFFFAOYSA-N	-2	0	464.817	3.789	1	0		JHAFRL