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(c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1)N1CCc2ccccc21	ZINC000004660455	132281133	/nfs/dbraw/zinc/28/11/33/132281133.db2.gz	CLCNEPMNLXPBOV-UHFFFAOYSA-N	0	0	409.442	3.141	10	5		HGBERN
CN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1)C(=O)c1ccco1	ZINC000035945916	569067188	/nfs/dbraw/zinc/06/71/88/569067188.db2.gz	WHYHXYOJCYAYHV-KRWDZBQOSA-N	0	0	422.397	3.231	10	5		HGBERN
O=c1c2sccc2n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(F)cc1F	ZINC000002498293	568776622	/nfs/dbraw/zinc/77/66/22/568776622.db2.gz	JWULDIDFBLGPLN-UHFFFAOYSA-N	0	0	415.377	3.449	10	5		HGBERN
CCN(Cc1ccccc1[N+](=O)[O-])Cn1nc2n(c1=S)c1ccccc1c(=O)n2C	ZINC000032926887	521387525	/nfs/dbraw/zinc/38/75/25/521387525.db2.gz	JDNLIQCVGJIHLC-UHFFFAOYSA-N	0	0	424.486	3.105	10	5		HGBERN
Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C	ZINC000004659456	558872828	/nfs/dbraw/zinc/87/28/28/558872828.db2.gz	MZCCXVPSSVZPPE-UHFFFAOYSA-N	0	0	409.233	3.446	10	5		HGBERN
O=C(c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl)N1CC(=O)Nc2ccccc21	ZINC000003130993	132262915	/nfs/dbraw/zinc/26/29/15/132262915.db2.gz	FJLNEPOUIFJDNA-UHFFFAOYSA-N	0	0	411.157	3.409	10	5		HGBERN
O=C(c1cccc([N+](=O)[O-])c1)N1CCC2(CC1)NC(=O)c1cc(Cl)ccc1N2	ZINC000034811818	568828282	/nfs/dbraw/zinc/82/82/82/568828282.db2.gz	HQNPWUFWAQVIHF-UHFFFAOYSA-N	0	0	400.822	3.036	10	5		HGBERN
Cc1cccnc1[C@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000005799060	568733698	/nfs/dbraw/zinc/73/36/98/568733698.db2.gz	UCOVTALFUOOYCD-IBGZPJMESA-N	0	0	403.398	3.210	10	5		HGBERN
NNc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-]	ZINC000309550481	560769845	/nfs/dbraw/zinc/76/98/45/560769845.db2.gz	UYCVVPLAXKLWEA-UHFFFAOYSA-N	0	0	412.471	3.272	10	5		HGBERN
CC(C)C(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1	ZINC000037399259	569297355	/nfs/dbraw/zinc/29/73/55/569297355.db2.gz	IZJXKDMVYGMACG-UHFFFAOYSA-N	0	0	413.503	3.271	10	5		HGBERN
COCCN1C(=O)C[C@@H](CNc2ccc([N+](=O)[O-])cc2F)[C@@H]1c1cnn(C(C)C)c1	ZINC000328604187	569417318	/nfs/dbraw/zinc/41/73/18/569417318.db2.gz	ITHUPQYUXQGING-VBKZILBWSA-N	0	0	419.457	3.159	10	5		HGBERN
O=[N+]([O-])c1ccccc1-c1nnc2c3ccc(Cl)cc3nc(N3CCOCC3)n21	ZINC000034699479	568455271	/nfs/dbraw/zinc/45/52/71/568455271.db2.gz	MIZJDHARWBYZSS-UHFFFAOYSA-N	0	0	410.821	3.343	10	5		HGBERN
O=C1CCCC(=O)N1c1ccc(N2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])c1	ZINC000004684526	132283003	/nfs/dbraw/zinc/28/30/03/132283003.db2.gz	XTNGSNCBNJCXIQ-UHFFFAOYSA-N	0	0	412.421	3.104	10	5		HGBERN
Cc1ccn(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)/c(=N/C2CCCCC2)c1	ZINC000023198817	132478995	/nfs/dbraw/zinc/47/89/95/132478995.db2.gz	OYZHNSJENDRUPS-ZNTNEXAZSA-N	0	0	424.501	3.463	10	5		HGBERN
O=C(NCCCNc1ccc([N+](=O)[O-])cc1)c1ccc(CSc2nc[nH]n2)cc1	ZINC000006815723	569135972	/nfs/dbraw/zinc/13/59/72/569135972.db2.gz	AGNDKCUFDJLPTL-UHFFFAOYSA-N	0	0	412.475	3.237	10	5		HGBERN
O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O	ZINC000008907522	569390924	/nfs/dbraw/zinc/39/09/24/569390924.db2.gz	ADDYDVLREBXRTO-UHFFFAOYSA-N	0	0	417.377	3.413	10	5		HGBERN
CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3n2-c2ccc([N+](=O)[O-])cn2)CC1	ZINC000044029851	518811515	/nfs/dbraw/zinc/81/15/15/518811515.db2.gz	HPHGEHFZRFXVSQ-UHFFFAOYSA-N	0	0	424.461	3.386	10	5		HGBERN
O=C(c1cc(F)c(F)cc1[N+](=O)[O-])N1C[C@H]2CCC[C@@]2(c2nc(CC3CC3)no2)C1	ZINC000328602295	569416549	/nfs/dbraw/zinc/41/65/49/569416549.db2.gz	AYMNDQDXZUYMKA-MPBGBICISA-N	0	0	418.400	3.402	10	5		HGBERN
CC[N+]([O-])(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C	ZINC000038448807	717125993	/nfs/dbraw/zinc/12/59/93/717125993.db2.gz	DNCVCKYIYMUMFC-ATVHPVEESA-N	0	0	414.481	3.348	10	5		HGBERN
Cc1cccnc1[C@@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000005799052	568733585	/nfs/dbraw/zinc/73/35/85/568733585.db2.gz	UCOVTALFUOOYCD-LJQANCHMSA-N	0	0	403.398	3.210	10	5		HGBERN
COCCN1C(=O)C[C@@H](CNc2ccc([N+](=O)[O-])c(C)c2)[C@@H]1c1cnn(C(C)C)c1	ZINC000328604199	569417316	/nfs/dbraw/zinc/41/73/16/569417316.db2.gz	IUYRORDCALFOCC-HRAATJIYSA-N	0	0	415.494	3.329	10	5		HGBERN
CN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccco1)C(=O)c1ccco1	ZINC000035945917	569067206	/nfs/dbraw/zinc/06/72/06/569067206.db2.gz	WHYHXYOJCYAYHV-QGZVFWFLSA-N	0	0	422.397	3.231	10	5		HGBERN
CCCCCCc1ccc(C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])cc1	ZINC000006778141	560206390	/nfs/dbraw/zinc/20/63/90/560206390.db2.gz	VDAAAAIRUVAYCF-UHFFFAOYSA-O	0	0	413.604	3.284	10	5	in-vitro	HGBERN