smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([N+](=O)[O-])cnc1N1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1	ZINC000328603333	569416941	/nfs/dbraw/zinc/41/69/41/569416941.db2.gz	FRWVYRJZNGYIDA-PBHICJAKSA-N	0	0	400.439	1.267	10	5		HDBERN
CSCC[C@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000144674344	569011045	/nfs/dbraw/zinc/01/10/45/569011045.db2.gz	USMAYZXZOMUBJX-JKSUJKDBSA-N	0	0	410.496	1.932	10	5		HDBERN
CSCC[C@@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000144674137	569011085	/nfs/dbraw/zinc/01/10/85/569011085.db2.gz	USMAYZXZOMUBJX-HZPDHXFCSA-N	0	0	410.496	1.932	10	5		HDBERN
C[N+]1([O-])CCN(C(=O)Oc2c3[nH]ccnc-3c(=O)n2-c2ccc(Cl)cn2)CC1	ZINC000575346781	717183847	/nfs/dbraw/zinc/18/38/47/717183847.db2.gz	NEFMZUICYSWGIV-INIZCTEOSA-N	0	0	405.822	1.472	10	5		HDBERN
CSCC[C@@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000144673902	569011047	/nfs/dbraw/zinc/01/10/47/569011047.db2.gz	USMAYZXZOMUBJX-CVEARBPZSA-N	0	0	410.496	1.932	10	5		HDBERN
Cc1cc([N+](=O)[O-])cnc1N1CCC[C@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1	ZINC000328603334	569416920	/nfs/dbraw/zinc/41/69/20/569416920.db2.gz	FRWVYRJZNGYIDA-YOEHRIQHSA-N	0	0	400.439	1.267	10	5		HDBERN
COC(=O)[C@H]1O[C@@H](Oc2ccc3ccc4cccc5ccc2c3c45)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077300944	559000859	/nfs/dbraw/zinc/00/08/59/559000859.db2.gz	QBUWXDUHRNYSFD-KHYDEXNFSA-N	0	0	408.406	1.943	10	5	in-vitro	HDBERN
CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000328608427	569419400	/nfs/dbraw/zinc/41/94/00/569419400.db2.gz	YZDOTNAYDRHKPB-LBPRGKRZSA-N	0	0	407.452	1.588	10	5		HDBERN
CC1(C)OC(=O)C(C(c2cccc([N+](=O)[O-])c2)C2C(=O)OC(C)(C)OC2=O)C(=O)O1	ZINC000032107399	569357826	/nfs/dbraw/zinc/35/78/26/569357826.db2.gz	GZMXHEXVQJAHQH-UHFFFAOYSA-N	0	0	421.358	1.583	10	5		HDBERN
CCOC(=O)c1ccnc(N2CCC[C@@H](c3n[nH]cc3C(=O)N(C)C)C2)c1[N+](=O)[O-]	ZINC000328607144	569418862	/nfs/dbraw/zinc/41/88/62/569418862.db2.gz	USMHVQUZTROLGT-GFCCVEGCSA-N	0	0	416.438	1.975	10	5		HDBERN
O=C(c1c[nH]nc1[C@@H]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1)N1CCOCC1	ZINC000328602297	569416459	/nfs/dbraw/zinc/41/64/59/569416459.db2.gz	AYPRUPOZHGNBGH-OAHLLOKOSA-N	0	0	413.434	1.810	10	5		HDBERN
CC1(C)OC(=O)C(C(c2ccc([N+](=O)[O-])cc2)C2C(=O)OC(C)(C)OC2=O)C(=O)O1	ZINC000032107234	569357825	/nfs/dbraw/zinc/35/78/25/569357825.db2.gz	DXAFWMDLSREQDN-UHFFFAOYSA-N	0	0	421.358	1.583	10	5		HDBERN
O=C(c1c[nH]nc1[C@H]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)C1)N1CCOCC1	ZINC000328602296	569416473	/nfs/dbraw/zinc/41/64/73/569416473.db2.gz	AYPRUPOZHGNBGH-HNNXBMFYSA-N	0	0	413.434	1.810	10	5		HDBERN
Cc1cnc(N2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)c([N+](=O)[O-])c1	ZINC000328607561	569419088	/nfs/dbraw/zinc/41/90/88/569419088.db2.gz	WKGUMEABOOBRHW-HNNXBMFYSA-N	0	0	400.439	1.533	10	5		HDBERN
Cc1cnc(N2CCC[C@@H](n3ncc(N4CCOCC4)cc3=O)C2)c([N+](=O)[O-])c1	ZINC000328607562	569419036	/nfs/dbraw/zinc/41/90/36/569419036.db2.gz	WKGUMEABOOBRHW-OAHLLOKOSA-N	0	0	400.439	1.533	10	5		HDBERN
CCOC(=O)c1ccnc(N2CCC[C@H](c3n[nH]cc3C(=O)N(C)C)C2)c1[N+](=O)[O-]	ZINC000328607145	569418843	/nfs/dbraw/zinc/41/88/43/569418843.db2.gz	USMHVQUZTROLGT-LBPRGKRZSA-N	0	0	416.438	1.975	10	5		HDBERN
O=C1CC2(CCCC2)CC(=O)N1CCCC[N+]1([O-])CCN(c2ncccn2)CC1	ZINC000575627015	717184098	/nfs/dbraw/zinc/18/40/98/717184098.db2.gz	FSRRHTRTVGZZSY-UHFFFAOYSA-N	0	0	402.519	1.992	10	5		HDBERN
CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000328608426	569419477	/nfs/dbraw/zinc/41/94/77/569419477.db2.gz	YZDOTNAYDRHKPB-GFCCVEGCSA-N	0	0	407.452	1.588	10	5		HDBERN
C[N+]1([O-])CCN(C(=O)Oc2c3[nH]ccnc-3c(=O)n2-c2ccc(Cl)cn2)CC1	ZINC000825563770	717191669	/nfs/dbraw/zinc/19/16/69/717191669.db2.gz	NEFMZUICYSWGIV-MRXNPFEDSA-N	0	0	405.822	1.472	10	5		HDBERN