smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1cc(-c2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[n-]3)o2)ccc1Cl	ZINC000409346708	560713049	/nfs/dbraw/zinc/71/30/49/560713049.db2.gz	NQBPEKUYGKOUHT-UTCJRWHESA-N	-3	0	403.734	3.578	40	5		HHBBRL
O=c1[n-]c(C=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)nc([O-])c1[N+](=O)[O-]	ZINC000409345243	560714662	/nfs/dbraw/zinc/71/46/62/560714662.db2.gz	KKBACXNEVUCXQZ-UTCJRWHESA-N	-2	0	404.722	3.788	40	5		HHBBRL
Cc1ccc(-c2ccc(C(=O)[O-])o2)c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000226353792	568806834	/nfs/dbraw/zinc/80/68/34/568806834.db2.gz	VCZTWVULFBJKIS-UHFFFAOYSA-N	-2	0	402.384	3.662	40	5		HHBBRL
Cc1c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cccc1-c1ccc(C(=O)[O-])o1	ZINC000226353877	568806841	/nfs/dbraw/zinc/80/68/41/568806841.db2.gz	NFYINSBYFIMGQV-UHFFFAOYSA-N	-2	0	402.384	3.662	40	5		HHBBRL
O=C([O-])/C(=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])Sc1nc2ccccc2o1	ZINC000408635356	559222613	/nfs/dbraw/zinc/22/26/13/559222613.db2.gz	ZUERPETTYXUXPM-MLPAPPSSSA-N	-2	0	403.328	3.568	40	5		HHBBRL
Cc1ccc(-c2ccc(C(=O)[O-])o2)cc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000226353865	568806899	/nfs/dbraw/zinc/80/68/99/568806899.db2.gz	OFONBNSSJCSHRI-UHFFFAOYSA-N	-2	0	402.384	3.662	40	5		HHBBRL
COc1ccc([N-]C(=S)Sc2c([N+](=O)[O-])cc(C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000016217141	569029896	/nfs/dbraw/zinc/02/98/96/569029896.db2.gz	TXHTUIKIJPWUBD-UHFFFAOYSA-N	-2	0	409.401	3.699	40	5		HHBBRL
Cc1ccc(-c2ccc(C(=O)[O-])o2)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000226353946	559273609	/nfs/dbraw/zinc/27/36/09/559273609.db2.gz	XXUDRENCOWTAHL-UHFFFAOYSA-N	-2	0	402.384	3.662	40	5		HHBBRL
Cc1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1-c1ccc(C(=O)[O-])o1	ZINC000226353765	568861967	/nfs/dbraw/zinc/86/19/67/568861967.db2.gz	VDOCQMYOEWUTIL-UHFFFAOYSA-N	-2	0	402.384	3.662	40	5		HHBBRL
Cc1c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1ccc(C(=O)[O-])o1	ZINC000226353937	568857977	/nfs/dbraw/zinc/85/79/77/568857977.db2.gz	BSEVCYBAMRNAIJ-UHFFFAOYSA-N	-2	0	402.384	3.662	40	5		HHBBRL
O=C([O-])C(=Cc1cc([N+](=O)[O-])ccc1[O-])Sc1n[nH]c(-c2ccc(Cl)cc2)n1	ZINC000408633739	559222598	/nfs/dbraw/zinc/22/25/98/559222598.db2.gz	LWKVYDXBLNHCNS-ZSOIEALJSA-N	-2	0	418.818	3.957	40	5		HHBBRL
Cc1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1-c1ccc(C(=O)[O-])o1	ZINC000226353885	559273628	/nfs/dbraw/zinc/27/36/28/559273628.db2.gz	LUVMCKBMXBTRFJ-UHFFFAOYSA-N	-2	0	402.384	3.662	40	5		HHBBRL
Cc1cc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1-c1ccc(C(=O)[O-])o1	ZINC000226353717	568806843	/nfs/dbraw/zinc/80/68/43/568806843.db2.gz	GJQLANPJPTZOCW-UHFFFAOYSA-N	-2	0	402.384	3.662	40	5		HHBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCc1ccccc1	ZINC000015009259	560779485	/nfs/dbraw/zinc/77/94/85/560779485.db2.gz	LRPPXDOFZGENPZ-PKNBQFBNSA-N	-2	0	409.398	3.532	40	5		HHBBRL
COC(=O)c1cc(-c2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[n-]3)o2)ccc1Cl	ZINC000409345722	560714715	/nfs/dbraw/zinc/71/47/15/560714715.db2.gz	JFGZSHSIVUPLOX-DAXSKMNVSA-N	-2	0	417.761	3.666	40	5		HHBBRL
Cc1nc(Nc2ccccc2C(=O)[O-])nc(Nc2ccccc2C(=O)[O-])c1[N+](=O)[O-]	ZINC000006177619	960864732	/nfs/dbraw/zinc/86/47/32/960864732.db2.gz	UGFNJNZOELWYGK-UHFFFAOYSA-N	-2	0	409.358	3.577	40	5		HHBBRL
O=c1[n-]c(C=Cc2ccc(-c3ccc(Br)cc3)o2)nc([O-])c1[N+](=O)[O-]	ZINC000409334170	559247746	/nfs/dbraw/zinc/24/77/46/559247746.db2.gz	VUGVNARFJCBJGQ-VURMDHGXSA-N	-2	0	404.176	3.989	40	5		HHBBRL
Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1-c1ccc(C(=O)[O-])o1	ZINC000226353923	568806913	/nfs/dbraw/zinc/80/69/13/568806913.db2.gz	KWMNWPQHGIJVNO-UHFFFAOYSA-N	-2	0	402.384	3.662	40	5		HHBBRL
O=C([O-])c1ccccc1-c1c2ccc([O-])c([N+](=O)[O-])c2oc2c([N+](=O)[O-])c(=O)ccc1-2	ZINC000016450577	558792518	/nfs/dbraw/zinc/79/25/18/558792518.db2.gz	XCKLJWKQLVMGMG-UHFFFAOYSA-N	-2	0	422.305	3.785	40	5		HHBBRL
O=c1[n-]c(C=Cc2cccc(OCc3c(F)cccc3Cl)c2)nc([O-])c1[N+](=O)[O-]	ZINC000098031141	559022877	/nfs/dbraw/zinc/02/28/77/559022877.db2.gz	ZGVKGMPHVWLVNR-FPLPWBNLSA-N	-2	0	417.780	3.926	40	5		HHBBRL
Cc1ccc(-c2ccc(C(=O)[O-])o2)c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000226353829	559273613	/nfs/dbraw/zinc/27/36/13/559273613.db2.gz	NROKAVXYTDGWNN-UHFFFAOYSA-N	-2	0	402.384	3.662	40	5		HHBBRL