smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000016214773	569362189	/nfs/dbraw/zinc/36/21/89/569362189.db2.gz	CSFQARRJEWPHES-YVNNLAQVSA-N	-2	0	411.366	3.720	40	30		HHEBRL
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059248623	568703224	/nfs/dbraw/zinc/70/32/24/568703224.db2.gz	VATJOOBURWAHAZ-FOKLQQMPSA-N	-3	0	406.394	3.939	40	30		HHEBRL
Cc1cc(/C=N\c2ccc3c(c2)OCO3)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408853870	560647635	/nfs/dbraw/zinc/64/76/35/560647635.db2.gz	YWFWBKFFCHBJTB-RMORIDSASA-N	-2	0	406.394	3.970	40	30		HHEBRL
Cc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408850502	560647174	/nfs/dbraw/zinc/64/71/74/560647174.db2.gz	AYWZSHHIFDEQPC-RMORIDSASA-N	-3	0	422.393	3.645	40	30		HHEBRL
O=C([O-])[C@@H](C(C(F)(F)F)C(F)(F)F)[C@@H](C(=O)[O-])C(C(F)(F)F)C(F)(F)F	ZINC000100501746	559135806	/nfs/dbraw/zinc/13/58/06/559135806.db2.gz	LJKCBVGDDXAERG-JCYAYHJZSA-N	-2	0	418.130	3.870	40	30		HHEBRL
CCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000408961130	560658189	/nfs/dbraw/zinc/65/81/89/560658189.db2.gz	AITYSOSRLAZXTC-YRXZHPSBSA-N	-2	0	413.411	3.623	40	30		HHEBRL
Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059678447	568709852	/nfs/dbraw/zinc/70/98/52/568709852.db2.gz	XDKQARVFWDBTBG-LSHDLFTRSA-N	-3	0	423.381	3.855	40	30		HHEBRL
O=[N+]([O-])c1ccc([O-])c(/C=N/[N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1	ZINC000001657198	557279180	/nfs/dbraw/zinc/27/91/80/557279180.db2.gz	JCZRVLWDCPUWKW-UBKPWBPPSA-N	-2	0	424.649	3.573	40	30		HHEBRL
C=CC[C@@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C(=O)[O-]	ZINC000079670109	569059538	/nfs/dbraw/zinc/05/95/38/569059538.db2.gz	SZSJLYWIQUAZLM-XOBRGWDASA-N	-2	0	409.438	3.645	40	30		HHEBRL
O=C([O-])c1cccc(NN=Cc2cc(Cl)cc(I)c2[O-])c1	ZINC000013914735	558832738	/nfs/dbraw/zinc/83/27/38/558832738.db2.gz	SATGYALKYSGIPG-REZTVBANSA-N	-2	0	416.602	3.794	40	30		HHEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000059135543	568701252	/nfs/dbraw/zinc/70/12/52/568701252.db2.gz	WXPLDZBVFSBGKT-GZTJUZNOSA-N	-2	0	424.384	3.524	40	30		HHEBRL
Cc1c(N=C2S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C)cccc1C(=O)[O-]	ZINC000408961084	560658110	/nfs/dbraw/zinc/65/81/10/560658110.db2.gz	AANXDSPVZAAOIS-OJAARZAFSA-N	-2	0	413.411	3.541	40	30		HHEBRL
O=C([O-])[C@H](C(C(F)(F)F)C(F)(F)F)[C@H](C(=O)[O-])C(C(F)(F)F)C(F)(F)F	ZINC000100501742	559135790	/nfs/dbraw/zinc/13/57/90/559135790.db2.gz	LJKCBVGDDXAERG-LWMBPPNESA-N	-2	0	418.130	3.870	40	30		HHEBRL
O=[N+]([O-])c1ccc([O-])c(/C=N\[N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1	ZINC000017379847	558827288	/nfs/dbraw/zinc/82/72/88/558827288.db2.gz	JCZRVLWDCPUWKW-FMQZQXMHSA-N	-2	0	424.649	3.573	40	30		HHEBRL
C=CCc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)cc(OC)c1OCC(=O)[O-]	ZINC000408850270	560647227	/nfs/dbraw/zinc/64/72/27/560647227.db2.gz	JUWYLJIKQCMRNJ-LSHDLFTRSA-N	-2	0	403.818	3.989	40	30		HHEBRL
CCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1cccc(C(=O)[O-])c1	ZINC000408963071	560658643	/nfs/dbraw/zinc/65/86/43/560658643.db2.gz	MFVRYOAXAJDWAS-OJAARZAFSA-N	-2	0	413.411	3.623	40	30		HHEBRL
Cc1ccc(C(=O)[O-])cc1N=C1S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1C	ZINC000408965728	560659120	/nfs/dbraw/zinc/65/91/20/560659120.db2.gz	XKBWXFCFEOENMJ-FIFUDLMOSA-N	-2	0	413.411	3.541	40	30		HHEBRL
CCc1n[n-]c(=S)n1N=Cc1cc(Br)c([O-])c(Br)c1	ZINC000006605184	557710079	/nfs/dbraw/zinc/71/00/79/557710079.db2.gz	BHDKYFGPFMJLLT-LHHJGKSTSA-N	-2	0	406.103	3.616	40	30		HHEBRL
CCc1n[n-]c(=S)n1N=Cc1cc(Br)cc(Br)c1[O-]	ZINC000005410306	560737689	/nfs/dbraw/zinc/73/76/89/560737689.db2.gz	IUCJHFHWQCXAHG-LHHJGKSTSA-N	-2	0	406.103	3.616	40	30		HHEBRL
C=CCc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)cc(OC)c1OCC(=O)[O-]	ZINC000059247878	568703208	/nfs/dbraw/zinc/70/32/08/568703208.db2.gz	XGRFCOBZJHFHEZ-LSHDLFTRSA-N	-2	0	403.818	3.989	40	30		HHEBRL
C=C(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=C)C)c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000003146360	568858238	/nfs/dbraw/zinc/85/82/38/568858238.db2.gz	AGAIXRGHZDYDMU-UHFFFAOYSA-N	-2	0	422.437	3.703	40	30		HHEBRL
O=C([O-])[C@@H](C(C(F)(F)F)C(F)(F)F)[C@H](C(=O)[O-])C(C(F)(F)F)C(F)(F)F	ZINC000100501743	559135816	/nfs/dbraw/zinc/13/58/16/559135816.db2.gz	LJKCBVGDDXAERG-XIXRPRMCSA-N	-2	0	418.130	3.870	40	30		HHEBRL
Cc1cc(/C=N/Cc2ccc(C(=O)[O-])cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059248792	568703165	/nfs/dbraw/zinc/70/31/65/568703165.db2.gz	FYZDPXHDRNFQKV-WYMPLXKRSA-N	-3	0	420.421	3.808	40	30		HHEBRL
C=CC[C@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C(=O)[O-]	ZINC000079670113	569059517	/nfs/dbraw/zinc/05/95/17/569059517.db2.gz	SZSJLYWIQUAZLM-VLIAUNLRSA-N	-2	0	409.438	3.645	40	30		HHEBRL
COc1cc(/C=N/c2ccc(O)c(C(=O)[O-])c2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000009324455	557837151	/nfs/dbraw/zinc/83/71/51/557837151.db2.gz	CSFQARRJEWPHES-LSHDLFTRSA-N	-2	0	411.366	3.720	40	30		HHEBRL
C=CCc1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)cc(OC)c1OCC(=O)[O-]	ZINC000408846328	560646512	/nfs/dbraw/zinc/64/65/12/560646512.db2.gz	JLPLSFXYTBXITD-YVNNLAQVSA-N	-2	0	403.818	3.989	40	30		HHEBRL
Cc1cc(C(=O)[O-])ccc1N=C1S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1C	ZINC000408962020	560658395	/nfs/dbraw/zinc/65/83/95/560658395.db2.gz	FORZVGMOKLFJLO-OJAARZAFSA-N	-2	0	413.411	3.541	40	30		HHEBRL
Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059249854	568703401	/nfs/dbraw/zinc/70/34/01/568703401.db2.gz	XBZBMYVCHSIQSC-SSDVNMTOSA-N	-2	0	422.397	3.845	40	30		HHEBRL