smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3O)[nH]c2-c2ccc(OC)cc2)cc1	ZINC000000845968	568710657	/nfs/dbraw/zinc/71/06/57/568710657.db2.gz	SWTKVGLFJSMVCB-UHFFFAOYSA-N	0	2	417.421	5.042	50	5		HKBALN
Cc1ccc(NC(=S)Oc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1C	ZINC000001434820	568942674	/nfs/dbraw/zinc/94/26/74/568942674.db2.gz	NGTDSUSYIABWMC-UHFFFAOYSA-N	0	2	421.478	5.240	50	5		HKBALN
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Br)c2ccccc2c1O	ZINC000004014155	568933602	/nfs/dbraw/zinc/93/36/02/568933602.db2.gz	SLQWWVQEQHSZQO-UHFFFAOYSA-N	0	2	421.634	5.122	50	5		HKBALN
COc1ccc(-c2[nH]c(-c3cc([N+](=O)[O-])ccc3O)nc2-c2ccccc2)cc1OC	ZINC000004702220	558906610	/nfs/dbraw/zinc/90/66/10/558906610.db2.gz	RKUUAIKLHYPIBP-UHFFFAOYSA-N	0	2	417.421	5.042	50	5		HKBALN
COc1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3O)[nH]c2-c2ccccc2)cc1OC	ZINC000004702220	558906611	/nfs/dbraw/zinc/90/66/11/558906611.db2.gz	RKUUAIKLHYPIBP-UHFFFAOYSA-N	0	2	417.421	5.042	50	5		HKBALN
COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	ZINC000005430812	291293845	/nfs/dbraw/zinc/29/38/45/291293845.db2.gz	GNRIZKKCNOBBMO-UHFFFAOYSA-N	0	2	410.466	5.089	50	5	aggregator,endogenous,in-man	HKBALN
CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1	ZINC000005673455	560772005	/nfs/dbraw/zinc/77/20/05/560772005.db2.gz	MDRIKOSRVHMDLU-LADGPHEKSA-N	0	2	415.449	5.236	50	5		HKBALN
CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1	ZINC000005673477	560772078	/nfs/dbraw/zinc/77/20/78/560772078.db2.gz	MDRIKOSRVHMDLU-ISKFKSNPSA-N	0	2	415.449	5.236	50	5		HKBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Sc2ccccc2)cc1	ZINC000015545448	568947494	/nfs/dbraw/zinc/94/74/94/568947494.db2.gz	DXMTYMAZUKLNBK-UHFFFAOYSA-N	0	2	420.899	5.200	50	5		HKBALN
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)nc1Nc1ccc(Cl)cc1	ZINC000016666962	569066555	/nfs/dbraw/zinc/06/65/55/569066555.db2.gz	ZTSITCULXKQAEZ-UHFFFAOYSA-N	0	2	420.212	5.692	50	5		HKBALN
Cc1ccc(-c2n[nH]c3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1	ZINC000017206435	560703839	/nfs/dbraw/zinc/70/38/39/560703839.db2.gz	ZLHZWPLUEANMET-QHCPKHFHSA-N	0	2	410.433	5.043	50	5		HKBALN
Cc1ccc(-c2n[nH]c3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1	ZINC000017206437	560703819	/nfs/dbraw/zinc/70/38/19/560703819.db2.gz	ZLHZWPLUEANMET-HSZRJFAPSA-N	0	2	410.433	5.043	50	5		HKBALN
Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1	ZINC000017247934	560704817	/nfs/dbraw/zinc/70/48/17/560704817.db2.gz	NEOCJVVSGYFUIB-QHCPKHFHSA-N	0	2	410.433	5.043	50	5		HKBALN
Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1	ZINC000017247936	560704791	/nfs/dbraw/zinc/70/47/91/560704791.db2.gz	NEOCJVVSGYFUIB-HSZRJFAPSA-N	0	2	410.433	5.043	50	5		HKBALN
Cc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1	ZINC000017248091	560704936	/nfs/dbraw/zinc/70/49/36/560704936.db2.gz	UXWCEHZUQQWSKU-QHCPKHFHSA-N	0	2	410.433	5.043	50	5		HKBALN
Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1	ZINC000017248096	560704949	/nfs/dbraw/zinc/70/49/49/560704949.db2.gz	UXWCEHZUQQWSKU-HSZRJFAPSA-N	0	2	410.433	5.043	50	5		HKBALN
CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)[O-])c2cc1C	ZINC000019594753	558945530	/nfs/dbraw/zinc/94/55/30/558945530.db2.gz	ZTKQHJHANLVEBM-XAYXJRQQSA-N	0	2	414.505	5.872	50	5		HKBALN
CCCCCCc1cc2cc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)c(=O)oc2cc1O	ZINC000020615314	568637966	/nfs/dbraw/zinc/63/79/66/568637966.db2.gz	QTGZVWNUCAWAHH-UHFFFAOYSA-N	0	2	407.426	5.073	50	5		HKBALN
O=c1c2sc3ccc([N+](=O)[O-])cc3c2[nH]c(=S)n1CCc1ccc(Cl)cc1	ZINC000102724891	560821678	/nfs/dbraw/zinc/82/16/78/560821678.db2.gz	UURPAJKVTGXNES-UHFFFAOYSA-N	0	2	417.899	5.078	50	5		HKBALN
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])c1	ZINC000104233714	571317917	/nfs/dbraw/zinc/31/79/17/571317917.db2.gz	AAAXEWUFRWTFDZ-UHFFFAOYSA-N	0	2	407.553	5.115	50	5		HKBALN