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=Cc2cc([N+](=O)[O-])ccc2[O-])cc(C=Cc2cc([N+](=O)[O-])ccc2[O-])[nH]1	ZINC000016385624	569040192	/nfs/dbraw/zinc/04/01/92/569040192.db2.gz	YCWXNUVEKZPING-ZPUQHVIOSA-N	-2	0	422.353	3.338	40	5		HGBBRL
COc1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1-c1ccc(C(=O)[O-])o1	ZINC000226353899	568806902	/nfs/dbraw/zinc/80/69/02/568806902.db2.gz	YRIFOBKSUPACGL-UHFFFAOYSA-N	-2	0	418.383	3.362	40	5		HGBBRL
COc1cc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1-c1ccc(C(=O)[O-])o1	ZINC000226352834	559273455	/nfs/dbraw/zinc/27/34/55/559273455.db2.gz	SQDGDKIJOTZJFA-UHFFFAOYSA-N	-2	0	418.383	3.362	40	5		HGBBRL
COc1cc([N+](=O)[O-])ccc1-c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)o1	ZINC000409343596	560711920	/nfs/dbraw/zinc/71/19/20/560711920.db2.gz	HXPAIHOKWKBXLB-DAXSKMNVSA-N	-2	0	400.303	3.143	40	5		HGBBRL
O=C([O-])c1cc(-c2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])o2)ccc1Cl	ZINC000033555363	568697261	/nfs/dbraw/zinc/69/72/61/568697261.db2.gz	JLYPAIQSUYMBRQ-DJWKRKHSSA-N	-2	0	403.734	3.166	40	5		HGBBRL
COc1ccc(-c2ccc(C(=O)[O-])o2)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000226353960	559273621	/nfs/dbraw/zinc/27/36/21/559273621.db2.gz	LQZDRIQDEPHXFU-UHFFFAOYSA-N	-2	0	418.383	3.362	40	5		HGBBRL
COc1ccc(-c2ccc(C(=O)[O-])o2)c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000226353811	568806878	/nfs/dbraw/zinc/80/68/78/568806878.db2.gz	CZOHIJSEJJCWIA-UHFFFAOYSA-N	-2	0	418.383	3.362	40	5		HGBBRL
CCc1nnc(S/C(=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])C(=O)[O-])o1	ZINC000408631577	559222360	/nfs/dbraw/zinc/22/23/60/559222360.db2.gz	KLPMUIIPCZMDFW-WTKPLQERSA-N	-2	0	416.209	3.226	40	5		HGBBRL
O=C1OC2(c3ccccc31)c1ccc([O-])c([N+](=O)[O-])c1Oc1c2ccc([O-])c1[N+](=O)[O-]	ZINC000028630881	558702744	/nfs/dbraw/zinc/70/27/44/558702744.db2.gz	RYCIBGACBRAXBM-UHFFFAOYSA-N	-2	0	422.305	3.482	40	5		HGBBRL
CCc1nnc(S/C(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])o1	ZINC000408633455	559222537	/nfs/dbraw/zinc/22/25/37/559222537.db2.gz	YQRICJHHAJYQEC-UITAMQMPSA-N	-2	0	416.209	3.226	40	5		HGBBRL
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(Oc3nc(Cl)ncc3F)c2)[nH]1	ZINC000409327698	559247873	/nfs/dbraw/zinc/24/78/73/559247873.db2.gz	WIXRPJFXIXAEME-PLNGDYQASA-N	-2	0	405.729	3.341	40	5		HGBBRL
COc1ccc(-c2ccc(C(=O)[O-])o2)cc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000226353850	559273583	/nfs/dbraw/zinc/27/35/83/559273583.db2.gz	BZPNRQYCLJNNDT-UHFFFAOYSA-N	-2	0	418.383	3.362	40	5		HGBBRL
CCc1nnc(S/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)[O-])o1	ZINC000408631141	559222309	/nfs/dbraw/zinc/22/23/09/559222309.db2.gz	FESHZUIIWSSAIW-WTKPLQERSA-N	-2	0	416.209	3.226	40	5		HGBBRL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccccc1F	ZINC000013482059	558653251	/nfs/dbraw/zinc/65/32/51/558653251.db2.gz	SUHCXUQUJGHTDR-CLFYSBASSA-N	-2	0	413.361	3.281	40	5		HGBBRL
COc1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1-c1ccc(C(=O)[O-])o1	ZINC000226353772	559273574	/nfs/dbraw/zinc/27/35/74/559273574.db2.gz	UQFGZPXNDIMTGL-UHFFFAOYSA-N	-2	0	418.383	3.362	40	5		HGBBRL
O=C([O-])/C(=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])Sc1nc2ccccc2[nH]1	ZINC000408635009	559222570	/nfs/dbraw/zinc/22/25/70/559222570.db2.gz	WLKUWJLPWZCDAJ-MLPAPPSSSA-N	-2	0	402.344	3.303	40	5		HGBBRL
CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2[O-])nnc1-c1ccccc1O	ZINC000409412311	559249676	/nfs/dbraw/zinc/24/96/76/559249676.db2.gz	HYJQNYUIFZVXBA-UHFFFAOYSA-N	-2	0	415.431	3.015	40	5		HGBBRL
COc1ccc(-c2ccc(C(=O)[O-])o2)c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000226353815	568806806	/nfs/dbraw/zinc/80/68/06/568806806.db2.gz	JVQGTGUYYSWMKS-UHFFFAOYSA-N	-2	0	418.383	3.362	40	5		HGBBRL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccc(C)cc1	ZINC000009010325	557015920	/nfs/dbraw/zinc/01/59/20/557015920.db2.gz	CEKNFNQADGYGGA-NTMALXAHSA-N	-2	0	409.398	3.450	40	5		HGBBRL