smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000008722219	568983490	/nfs/dbraw/zinc/98/34/90/568983490.db2.gz	POUNICKJSPMAFE-WOJGMQOQSA-N	-2	0	422.437	3.271	50	30		HGEARL
C/N=C1\S/C(=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)C(=O)N1C	ZINC000004704696	557584692	/nfs/dbraw/zinc/58/46/92/557584692.db2.gz	CRQNNMHKXZCYER-SEOIAPGZSA-N	-2	0	413.455	3.022	50	30		HGEARL
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(C(=O)[O-])c(O)c1	ZINC000013943516	558605449	/nfs/dbraw/zinc/60/54/49/558605449.db2.gz	HOAYJQAFNKBGNR-QJOMJCCJSA-N	-2	0	421.438	3.405	50	30		HGEARL
C/C(=N/N=C(/C)c1cc(C)ccc1OCC(=O)[O-])c1cc(C)ccc1OCC(=O)[O-]	ZINC000004670285	558880840	/nfs/dbraw/zinc/88/08/40/558880840.db2.gz	XJIWGTYCVOFASB-MPKYGIEOSA-N	-2	0	412.442	3.463	50	30		HGEARL
CN1C(=O)/C(=C/c2ccccc2OCC(=O)[O-])S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100260795	523675227	/nfs/dbraw/zinc/67/52/27/523675227.db2.gz	ZRWLYRDALGQUID-KBCROIKQSA-N	-2	0	412.423	3.082	50	30		HGEARL
O=C([O-])CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1	ZINC000004312121	568961075	/nfs/dbraw/zinc/96/10/75/568961075.db2.gz	AFUSVKDKDPOJSA-HVESIFNPSA-N	-2	0	403.793	3.376	50	30		HGEARL
Cc1ccc(-c2n[n-]c(=S)n2N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cc1	ZINC000015016566	558702229	/nfs/dbraw/zinc/70/22/29/558702229.db2.gz	JTTZIEZGLZVQHS-CAOOACKPSA-N	-2	0	400.376	3.320	50	30		HGEARL
COc1cc(-c2n[n-]c(=S)n2N=Cc2ccccc2C(=O)[O-])cc(OC)c1OC	ZINC000005906694	568829127	/nfs/dbraw/zinc/82/91/27/568829127.db2.gz	VNQIUNGHMMAAEG-KEBDBYFISA-N	-2	0	414.443	3.214	50	30		HGEARL
O=C([O-])CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	ZINC000005491208	560597452	/nfs/dbraw/zinc/59/74/52/560597452.db2.gz	NWCKQFGVDAQNKB-HVESIFNPSA-N	-2	0	403.793	3.376	50	30		HGEARL
CN1C(=O)/C(=C/c2ccccc2OCC(=O)[O-])S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000083316693	558843737	/nfs/dbraw/zinc/84/37/37/558843737.db2.gz	YHLQZKSNMAJOBJ-KBCROIKQSA-N	-2	0	412.423	3.082	50	30		HGEARL
O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000102046443	560805891	/nfs/dbraw/zinc/80/58/91/560805891.db2.gz	SDQFXHQCWWIPBX-GOSISDBHSA-N	-2	0	418.409	3.344	50	30		HGEARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(C#N)(C#N)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000016607635	569060658	/nfs/dbraw/zinc/06/06/58/569060658.db2.gz	RJGPKMSLXOTRIZ-BGYRXZFFSA-N	-2	0	410.437	3.098	50	30		HGEARL
O=C([O-])CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	ZINC000005491194	560597426	/nfs/dbraw/zinc/59/74/26/560597426.db2.gz	NWCKQFGVDAQNKB-GROYHEBESA-N	-2	0	403.793	3.376	50	30		HGEARL
COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(C(=O)[O-])cc2)cc(OC)c1OC	ZINC000005795166	557674939	/nfs/dbraw/zinc/67/49/39/557674939.db2.gz	QZYJXAHTVCTHQK-KEBDBYFISA-N	-2	0	414.443	3.214	50	30		HGEARL
C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000033399149	519015825	/nfs/dbraw/zinc/01/58/25/519015825.db2.gz	BEEJZIZYHVZZEZ-WJDWOHSUSA-N	-2	0	422.393	3.465	50	30		HGEARL
O=c1c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1ccccc1	ZINC000013892827	558599931	/nfs/dbraw/zinc/59/99/31/558599931.db2.gz	AHIATZZLZYGMTB-ATJXCDBQSA-N	-2	0	420.450	3.152	50	30		HGEARL
CN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])cc2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100260791	559190840	/nfs/dbraw/zinc/19/08/40/559190840.db2.gz	FTVJOAVZXBBECH-UKAHEONWSA-N	-2	0	412.423	3.082	50	30		HGEARL
O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000102046437	560805901	/nfs/dbraw/zinc/80/59/01/560805901.db2.gz	SDQFXHQCWWIPBX-SFHVURJKSA-N	-2	0	418.409	3.344	50	30		HGEARL
O=C([O-])CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1	ZINC000004312120	568961048	/nfs/dbraw/zinc/96/10/48/568961048.db2.gz	AFUSVKDKDPOJSA-GROYHEBESA-N	-2	0	403.793	3.376	50	30		HGEARL
Cn1c2ccccc2c([O-])c(C(=Nc2ccccc2C(C)(C)C)c2nn[nH]n2)c1=O	ZINC000252637468	569317501	/nfs/dbraw/zinc/31/75/01/569317501.db2.gz	XTQNBYRLHKTGPL-UHFFFAOYSA-N	-2	0	402.458	3.224	50	30		HGEARL