smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1nc(C=Cc2ccc(OCc3ccc4ccccc4c3)cc2)c([N+](=O)[O-])c([O-])[n-]1	ZINC000006496713	569061408	/nfs/dbraw/zinc/06/14/08/569061408.db2.gz	SQRNPLYTKMBZRF-XYOKQWHBSA-N	-2	3	415.405	3.874	50	5		HHBAHL
O=c1[n-]c(C=Cc2ccc([O-])c([N+](=O)[O-])c2)nc2c1CCN(Cc1ccccc1)C2	ZINC000098052718	969186254	/nfs/dbraw/zinc/18/62/54/969186254.db2.gz	JTYPWCVMZDPROU-CLFYSBASSA-N	-2	3	404.426	3.525	50	5		HHBAHL
COc1cc(-c2c3cnn(C)c3nc3c4ccc([O-])cc4oc32)ccc1OCC(=O)[O-]	ZINC000253402950	569365632	/nfs/dbraw/zinc/36/56/32/569365632.db2.gz	GUPWVAHTOAFVRY-UHFFFAOYSA-N	-2	3	419.393	3.712	50	5	biogenic	HHBAHL
O=c1[n-]c(C=Cc2ccc([O-])c([N+](=O)[O-])c2)nc2c1CCN(Cc1ccccc1)C2	ZINC000089835016	969038760	/nfs/dbraw/zinc/03/87/60/969038760.db2.gz	JTYPWCVMZDPROU-VQHVLOKHSA-N	-2	3	404.426	3.525	50	5		HHBAHL
COc1cccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)c1[O-]	ZINC000020135867	568589971	/nfs/dbraw/zinc/58/99/71/568589971.db2.gz	MBERKTQRWYQOGK-UHFFFAOYSA-N	-2	3	406.354	3.613	50	5		HHBAHL
Cc1nc(C=Cc2ccc(-c3cccc([N+](=O)[O-])c3)s2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000170618839	970493486	/nfs/dbraw/zinc/49/34/86/970493486.db2.gz	FLWATQUTRHVHBC-RMKNXTFCSA-N	-2	3	411.439	3.903	50	5		HHBAHL
COc1cc(-c2c3c[nH]nc3nc3c4ccc([O-])cc4oc32)ccc1OCC(=O)[O-]	ZINC000096221659	569068178	/nfs/dbraw/zinc/06/81/78/569068178.db2.gz	XVPLEBDGMCFKOX-UHFFFAOYSA-N	-2	3	405.366	3.702	50	5	biogenic	HHBAHL
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1	ZINC000013304093	560805792	/nfs/dbraw/zinc/80/57/92/560805792.db2.gz	LWZQESOJUIEURN-UHFFFAOYSA-N	-2	3	414.395	3.886	50	5		HHBAHL
O=c1nc(C=Cc2c(OCc3ccccc3)ccc3ccccc32)c([N+](=O)[O-])c([O-])[n-]1	ZINC000013607235	558846442	/nfs/dbraw/zinc/84/64/42/558846442.db2.gz	WRJXZZWTIBRSQV-VAWYXSNFSA-N	-2	3	415.405	3.874	50	5		HHBAHL
O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1	ZINC000000851575	568711772	/nfs/dbraw/zinc/71/17/72/568711772.db2.gz	JAPDEGYDAXQYHE-UHFFFAOYSA-N	-2	3	414.395	3.886	50	5		HHBAHL
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)ccc1[O-]	ZINC000033048488	558886063	/nfs/dbraw/zinc/88/60/63/558886063.db2.gz	RKKCKWOZZTZQGL-UHFFFAOYSA-N	-2	3	400.412	3.680	50	5		HHBAHL
O=c1nc(C=Cc2cccc(OCc3c(F)cccc3Cl)c2)c([N+](=O)[O-])c([O-])[n-]1	ZINC000030840469	568895193	/nfs/dbraw/zinc/89/51/93/568895193.db2.gz	FLNGCIDWKHKSHW-FPLPWBNLSA-N	-2	3	417.780	3.513	50	5		HHBAHL
Cc1[n-][nH]c(=O)c1C(c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1)c1c(C)[n-][nH]c1=O	ZINC000004663853	558874715	/nfs/dbraw/zinc/87/47/15/558874715.db2.gz	NDEFWMXFLNODHS-UHFFFAOYSA-N	-2	3	413.365	3.648	50	5		HHBAHL
O=C([O-])c1ccc([O-])c(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1	ZINC000013943441	558984976	/nfs/dbraw/zinc/98/49/76/558984976.db2.gz	QJYFNJFRWHJSDU-UHFFFAOYSA-N	-2	3	420.333	3.592	50	5		HHBAHL
COc1cc(-c2c3cnn(C)c3[nH]c3c2oc2cc([O-])cc(=O)c23)cc(OC)c1[O-]	ZINC000263586012	568878908	/nfs/dbraw/zinc/87/89/08/568878908.db2.gz	OXQVKFSQUHGOGS-UHFFFAOYSA-N	-2	3	407.382	3.669	50	5		HHBAHL
Cn1ncc2c1nc1c(oc3cc([O-])cc([O-])c31)c2-c1cc2cccc3c2n(c1=O)CC3	ZINC000409415505	560723632	/nfs/dbraw/zinc/72/36/32/560723632.db2.gz	MCDAQDZUQGJRCW-UHFFFAOYSA-N	-2	3	424.416	3.817	50	5		HHBAHL
Cn1ncc2c1nc1c(oc3cc([O-])cc([O-])c31)c2-c1cc2ccccc2n(C)c1=O	ZINC000409415307	560723548	/nfs/dbraw/zinc/72/35/48/560723548.db2.gz	AIOLVAQKOKQUFS-UHFFFAOYSA-N	-2	3	412.405	3.798	50	5		HHBAHL
O=Cc1ccc(Sc2nc(-c3cc(Br)ccc3[O-])n[n-]2)c([N+](=O)[O-])c1	ZINC000009237736	571240621	/nfs/dbraw/zinc/24/06/21/571240621.db2.gz	UNQSECYZSZUFLF-UHFFFAOYSA-N	-2	3	421.232	3.812	50	5		HHBAHL
Cc1[n-][nH]c(=O)c1C(c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1)c1c(C)[n-][nH]c1=O	ZINC000004678329	558881790	/nfs/dbraw/zinc/88/17/90/558881790.db2.gz	GZIOCTCBDKSTQE-UHFFFAOYSA-N	-2	3	409.402	3.818	50	5		HHBAHL
O=c1nc(C=Cc2cccc(OCc3c(F)cccc3Cl)c2)c([N+](=O)[O-])c([O-])[n-]1	ZINC000009234630	569391961	/nfs/dbraw/zinc/39/19/61/569391961.db2.gz	FLNGCIDWKHKSHW-BQYQJAHWSA-N	-2	3	417.780	3.513	50	5		HHBAHL