smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c([N+](=O)[O-])cc([N-]C(=O)c2sc3ccccc3c2Cl)cc1[N+](=O)[O-]	ZINC000020528542	568625664	/nfs/dbraw/zinc/62/56/64/568625664.db2.gz	UKJLHUCJGRMCGR-UHFFFAOYSA-N	-1	1	407.791	4.632	40	5		HJBBMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(C3C4CC5CC(C4)CC3C5)cc2)c1	ZINC000006707105	569334478	/nfs/dbraw/zinc/33/44/78/569334478.db2.gz	KMBPTZNWXLEVTG-UHFFFAOYSA-N	-1	1	412.511	4.935	40	5		HJBBMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000003011914	568837925	/nfs/dbraw/zinc/83/79/25/568837925.db2.gz	NGDKPMVSPCODHB-CXUHLZMHSA-N	-1	1	402.453	4.512	40	5		HJBBMM
O=C([N-]c1nnc(SCc2ccccc2)s1)c1ccc([N+](=O)[O-])cc1Cl	ZINC000007688049	569300462	/nfs/dbraw/zinc/30/04/62/569300462.db2.gz	OHIGBHWOELPZES-UHFFFAOYSA-N	-1	1	406.876	4.644	40	5		HJBBMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(CSc2ccccc2)cc1	ZINC000007363390	569337503	/nfs/dbraw/zinc/33/75/03/569337503.db2.gz	HPNPBRDSHWTRML-UHFFFAOYSA-N	-1	1	414.508	4.996	40	5		HJBBMM
O=[N+]([O-])c1ccc2nc(-c3cc([O-])cc(-c4nc5ccc([N+](=O)[O-])cc5o4)c3)oc2c1	ZINC000008906188	569390920	/nfs/dbraw/zinc/39/09/20/569390920.db2.gz	UUSNLOWRHHYKOL-UHFFFAOYSA-N	-1	1	418.321	4.825	40	5		HJBBMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(C3C4CC5CC(C4)CC3C5)cc2)cc1	ZINC000006024064	557684653	/nfs/dbraw/zinc/68/46/53/557684653.db2.gz	PZLHFPUNJCPWPV-UHFFFAOYSA-N	-1	1	412.511	4.935	40	5		HJBBMM
O=c1[nH]c(C=Cc2ccc(OCc3cccc4ccccc43)cc2)nc([O-])c1[N+](=O)[O-]	ZINC000409331691	560710424	/nfs/dbraw/zinc/71/04/24/560710424.db2.gz	OZMZMSBKYCKCRE-RAXLEYEMSA-N	-1	1	415.405	4.699	40	5		HJBBMM
O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccccc2Sc2ccccc2)c1	ZINC000216186380	568820696	/nfs/dbraw/zinc/82/06/96/568820696.db2.gz	XQRXGEGUZUXLOM-UHFFFAOYSA-N	-1	1	400.481	4.688	40	5		HJBBMM
Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1C=C1SC(=S)[N-]C1=O	ZINC000008958959	571182346	/nfs/dbraw/zinc/18/23/46/571182346.db2.gz	ZHTRLZKDICFWFU-BOPFTXTBSA-N	-1	1	416.480	4.690	40	5		HJBBMM
COc1c([O-])cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4	ZINC000013382496	291276241	/nfs/dbraw/zinc/27/62/41/291276241.db2.gz	KJCDBAVVDILRMP-UHFFFAOYSA-N	-1	1	410.466	4.978	40	5	endogenous,in-man	HJBBMM
O=c1[nH]c(C=Cc2cccc(OCc3cccc4ccccc43)c2)nc([O-])c1[N+](=O)[O-]	ZINC000409340525	559247776	/nfs/dbraw/zinc/24/77/76/559247776.db2.gz	YNMHYZTYVPIFGK-QXMHVHEDSA-N	-1	1	415.405	4.699	40	5		HJBBMM
O=c1[nH]c(C=Cc2ccc(OCc3ccc4ccccc4c3)cc2)nc([O-])c1[N+](=O)[O-]	ZINC000409347813	560713113	/nfs/dbraw/zinc/71/31/13/560713113.db2.gz	MXRBTFIFWROBGO-XYOKQWHBSA-N	-1	1	415.405	4.699	40	5		HJBBMM
Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000026608290	569043383	/nfs/dbraw/zinc/04/33/83/569043383.db2.gz	QKMXOUIYSCWMDZ-BOPFTXTBSA-N	-1	1	416.480	4.690	40	5		HJBBMM
O=c1[nH]c(C=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)nc([O-])c1[N+](=O)[O-]	ZINC000409328933	559247885	/nfs/dbraw/zinc/24/78/85/559247885.db2.gz	ARHMOTOUSGEPBZ-JXMROGBWSA-N	-1	1	422.828	4.623	40	5		HJBBMM
O=C([N-]c1nnc(SCc2ccccc2)s1)c1cc([N+](=O)[O-])ccc1Cl	ZINC000069258875	569401820	/nfs/dbraw/zinc/40/18/20/569401820.db2.gz	WXLCBWCIWQIPSR-UHFFFAOYSA-N	-1	1	406.876	4.644	40	5		HJBBMM
CCn1c2ccccc2c2cc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc21	ZINC000408603714	559220825	/nfs/dbraw/zinc/22/08/25/559220825.db2.gz	FQOPDWFWTOCCSW-UHFFFAOYSA-N	-1	1	409.467	4.832	40	5		HJBBMM
CCn1c2ccccc2c2cc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)ccc21	ZINC000007363426	569337450	/nfs/dbraw/zinc/33/74/50/569337450.db2.gz	GTVSVWUFDIJMOU-UHFFFAOYSA-N	-1	1	409.467	4.832	40	5		HJBBMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1	ZINC000004521958	560608283	/nfs/dbraw/zinc/60/82/83/560608283.db2.gz	CGLSJWZFDJRUHS-UHFFFAOYSA-N	-1	1	412.511	4.863	40	5		HJBBMM
Cc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2[O-])cc1[N+](=O)[O-]	ZINC000016347823	569031828	/nfs/dbraw/zinc/03/18/28/569031828.db2.gz	BENBTUVUQJPYAG-UHFFFAOYSA-N	-1	1	421.906	4.687	40	5		HJBBMM
Cc1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000408632916	559222609	/nfs/dbraw/zinc/22/26/09/559222609.db2.gz	HLMRPTUDVBONJQ-OQLLNIDSSA-N	-1	1	416.846	4.560	40	5		HJBBMM