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(c1cccs1)[C@H]1[C@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N12	ZINC000003647610	568922070	/nfs/dbraw/zinc/92/20/70/568922070.db2.gz	IVXTXTKDOXPLHH-WSWWRLHASA-N	0	3	402.475	4.644	40	5		HJBBHN
CCOc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1	ZINC000006870597	569157790	/nfs/dbraw/zinc/15/77/90/569157790.db2.gz	KQFHPMMGZXSTGD-UHFFFAOYSA-N	0	3	421.497	4.774	40	5		HJBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(C)cc1	ZINC000008411645	569001628	/nfs/dbraw/zinc/00/16/28/569001628.db2.gz	PIKJMKYIRNZROL-UHFFFAOYSA-N	0	3	421.497	4.693	40	5		HJBBHN
CCOc1c(Cl)cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC	ZINC000008253386	568985328	/nfs/dbraw/zinc/98/53/28/568985328.db2.gz	OKLYLGJDBMGGNU-UHFFFAOYSA-N	0	3	414.289	4.511	40	5		HJBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1C	ZINC000008415656	569001605	/nfs/dbraw/zinc/00/16/05/569001605.db2.gz	VUDGZBNJYUJEEV-UHFFFAOYSA-N	0	3	421.497	4.693	40	5		HJBBHN
O=C(c1cccs1)[C@@H]1[C@@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21	ZINC000004168885	568947346	/nfs/dbraw/zinc/94/73/46/568947346.db2.gz	IVXTXTKDOXPLHH-QESAQDPVSA-N	0	3	402.475	4.644	40	5		HJBBHN
O=C(c1cccs1)[C@@H]1[C@@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21	ZINC000004168881	568947351	/nfs/dbraw/zinc/94/73/51/568947351.db2.gz	IVXTXTKDOXPLHH-UVUJQTEASA-N	0	3	402.475	4.644	40	5		HJBBHN
O=C(c1cccs1)[C@H]1[C@@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N12	ZINC000012062434	569399545	/nfs/dbraw/zinc/39/95/45/569399545.db2.gz	IVXTXTKDOXPLHH-JKLQHZFJSA-N	0	3	402.475	4.644	40	5		HJBBHN
CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1	ZINC000006870260	569157747	/nfs/dbraw/zinc/15/77/47/569157747.db2.gz	KRUOGZCPAYJRJE-UHFFFAOYSA-N	0	3	421.497	4.774	40	5		HJBBHN
CCN(CC)CCNc1ccc([N+](=O)[O-])c2sc3cc(Cl)ccc3c(=O)c12	ZINC000004522850	557563542	/nfs/dbraw/zinc/56/35/42/557563542.db2.gz	ZBZZLMYWFHWFNA-UHFFFAOYSA-N	0	3	405.907	4.730	40	5		HJBBHN
CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OC	ZINC000008253669	568985356	/nfs/dbraw/zinc/98/53/56/568985356.db2.gz	UCYDPXBYSVTFKW-UHFFFAOYSA-N	0	3	414.289	4.511	40	5		HJBBHN
CCN(CC)C[C@@]1(Sc2ccc(C)cc2)COc2c(cc(C)cc2[N+](=O)[O-])C1=O	ZINC000055149945	569390967	/nfs/dbraw/zinc/39/09/67/569390967.db2.gz	KNKHZYRPHQABLX-JOCHJYFZSA-N	0	3	414.527	4.660	40	5		HJBBHN
Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(F)cc2)C1	ZINC000008636100	291279686	/nfs/dbraw/zinc/27/96/86/291279686.db2.gz	UEGDPOMTSAFDGB-UYAOXDASSA-N	0	3	406.461	4.738	40	5	biogenic,in-vitro	HJBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccc(Br)cc3)o2)cc1	ZINC000007365287	569235212	/nfs/dbraw/zinc/23/52/12/569235212.db2.gz	HYLWIXKMFDSFAF-UHFFFAOYSA-N	0	3	416.275	4.819	40	5		HJBBHN
Cc1c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cccc1[N+](=O)[O-]	ZINC000008331193	569340052	/nfs/dbraw/zinc/34/00/52/569340052.db2.gz	DESJXULJWBXYGV-UHFFFAOYSA-N	0	3	401.466	4.714	40	5		HJBBHN
COc1c(Cl)cc(Cl)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl	ZINC000008469565	569004185	/nfs/dbraw/zinc/00/41/85/569004185.db2.gz	BBLIYEPFMVEWJE-UHFFFAOYSA-N	0	3	404.681	4.765	40	5		HJBBHN
O=C(Nc1ccc(OCCN2CCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1	ZINC000225506411	569403667	/nfs/dbraw/zinc/40/36/67/569403667.db2.gz	SWPLRMMGXORRNY-UHFFFAOYSA-N	0	3	423.513	4.520	40	5		HJBBHN
CCN(CC)C[C@]1(Sc2ccc(C)cc2)COc2c(cc(C)cc2[N+](=O)[O-])C1=O	ZINC000055149942	569390915	/nfs/dbraw/zinc/39/09/15/569390915.db2.gz	KNKHZYRPHQABLX-QFIPXVFZSA-N	0	3	414.527	4.660	40	5		HJBBHN
CCN(CCNc1ccc(C)c2sc3cc(Cl)ccc3c(=O)c12)CC(C)(C)O	ZINC000004366923	557547567	/nfs/dbraw/zinc/54/75/67/557547567.db2.gz	AXPQKMPCJGVOER-UHFFFAOYSA-N	0	3	418.990	4.881	40	5		HJBBHN
O=[N+]([O-])c1ccc(OCCN(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1	ZINC000001599584	569030709	/nfs/dbraw/zinc/03/07/09/569030709.db2.gz	GMCLWIWXUAFGIP-UHFFFAOYSA-N	0	3	407.426	4.584	40	5		HJBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1cccc(C)c1	ZINC000008414491	569001640	/nfs/dbraw/zinc/00/16/40/569001640.db2.gz	VJXUZSNWHHUFPX-UHFFFAOYSA-N	0	3	421.497	4.693	40	5		HJBBHN
COc1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3)o2)cc1Cl	ZINC000007275962	569231389	/nfs/dbraw/zinc/23/13/89/569231389.db2.gz	AXXXPPMFUJDDBT-UHFFFAOYSA-N	0	3	401.850	4.719	40	5		HJBBHN