smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc([C@H](C)O)ccc1OCCC[N+]1([O-])CCC(c2noc3cc(F)ccc32)CC1	ZINC000575346354	717183933	/nfs/dbraw/zinc/18/39/33/717183933.db2.gz	AVXCGSVUIOBJDN-PHTBVNCWSA-N	0	0	445.511	4.581	10	5		IJBERN
CC(C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1	ZINC000034969173	519798270	/nfs/dbraw/zinc/79/82/70/519798270.db2.gz	XCWWTEQICREWBF-HXUWFJFHSA-N	0	0	425.872	4.795	10	5		IJBERN
C[C@@](O)(CSc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000028020622	563050079	/nfs/dbraw/zinc/05/00/79/563050079.db2.gz	WMRFDWYBFTWYLQ-MRXNPFEDSA-N	0	0	434.823	4.749	10	5		IJBERN
Cc1c(NC(=O)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cccc1[N+](=O)[O-]	ZINC000012573149	525860559	/nfs/dbraw/zinc/86/05/59/525860559.db2.gz	RVZNSMOIGQSYAA-UHFFFAOYSA-N	0	0	434.408	4.624	10	5		IJBERN
CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1	ZINC000020175948	569354023	/nfs/dbraw/zinc/35/40/23/569354023.db2.gz	LWEJDWJMJFMSLL-PDGQHHTCSA-N	0	0	446.506	4.780	10	5		IJBERN
COc1cc([C@H](C)O)ccc1OCCC[N+]1([O-])CCC(c2noc3cc(F)ccc32)CC1	ZINC000504224931	717183443	/nfs/dbraw/zinc/18/34/43/717183443.db2.gz	YGRSHQHJWCMQDK-PHTBVNCWSA-N	0	0	444.503	4.690	10	5		IJBERN
COc1cc(C(C)=O)ccc1OCCC[N+]1([O-])CCC(c2noc3cc(F)ccc32)CC1	ZINC000218605796	717161473	/nfs/dbraw/zinc/16/14/73/717161473.db2.gz	HWPXJQWOFXSPGD-UHFFFAOYSA-N	0	0	443.495	4.731	10	5		IJBERN
CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1	ZINC000034969172	519820028	/nfs/dbraw/zinc/82/00/28/519820028.db2.gz	XCWWTEQICREWBF-FQEVSTJZSA-N	0	0	425.872	4.795	10	5		IJBERN
COc1cc([C@@H](C)O)ccc1OCCC[N+]1([O-])CCC(c2noc3cc(F)ccc32)CC1	ZINC000504224930	717183206	/nfs/dbraw/zinc/18/32/06/717183206.db2.gz	YGRSHQHJWCMQDK-KYINXJNPSA-N	0	0	444.503	4.690	10	5		IJBERN
O=[N+]([O-])c1ccc2c(c1)[C@H](N1CCOCC1)/C(=C\COc1ccc(Cl)cc1Cl)O2	ZINC000033402892	527379994	/nfs/dbraw/zinc/37/99/94/527379994.db2.gz	WFVWTRNJTXQDJW-FQZHZESNSA-N	0	0	437.279	4.630	10	5		IJBERN
O=[N+]([O-])c1cccc(S(=O)(=O)n2c3ccccc3nc2SCc2cccc(F)c2)c1	ZINC000006296849	568882260	/nfs/dbraw/zinc/88/22/60/568882260.db2.gz	YIRZMPKNQAFTTA-UHFFFAOYSA-N	0	0	443.481	4.613	10	5		IJBERN
O=[N+]([O-])c1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(Br)c2)c1	ZINC000036247217	568982131	/nfs/dbraw/zinc/98/21/31/568982131.db2.gz	OWQLJKBJKFCPQV-UHFFFAOYSA-N	0	0	447.310	4.753	10	5		IJBERN
O=C(CCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1	ZINC000012403744	526422784	/nfs/dbraw/zinc/42/27/84/526422784.db2.gz	SUUXNSKVVLEFBJ-UHFFFAOYSA-N	0	0	428.445	4.811	10	5		IJBERN
Cc1cccc(C)c1NC(=O)[C@@H](c1ccccc1[N+](=O)[O-])N(C)C(=O)c1ccccc1F	ZINC000023485152	557363260	/nfs/dbraw/zinc/36/32/60/557363260.db2.gz	KJOXRSFLDSKNLB-JOCHJYFZSA-N	0	0	435.455	4.803	10	5		IJBERN
C[C@](O)(CSc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000028020627	563050008	/nfs/dbraw/zinc/05/00/08/563050008.db2.gz	WMRFDWYBFTWYLQ-INIZCTEOSA-N	0	0	434.823	4.749	10	5		IJBERN
COc1cc([C@@H](C)O)ccc1OCCC[N+]1([O-])CCC(c2noc3cc(F)ccc32)CC1	ZINC000575346353	717183926	/nfs/dbraw/zinc/18/39/26/717183926.db2.gz	AVXCGSVUIOBJDN-KYINXJNPSA-N	0	0	445.511	4.581	10	5		IJBERN
COc1ccc(C(=O)c2cc(C(C)=O)c3cc(Cc4ccc([N+](=O)[O-])cc4)ccn23)cc1	ZINC000048520923	569257818	/nfs/dbraw/zinc/25/78/18/569257818.db2.gz	JSAOXNMSQBRESX-UHFFFAOYSA-N	0	0	428.444	4.881	10	5		IJBERN
COc1cc2c(c(OC)c1OC)CCN=C2c1cc(OCc2ccccc2)ccc1[N+](=O)[O-]	ZINC000048522803	569257853	/nfs/dbraw/zinc/25/78/53/569257853.db2.gz	GUDIYFUFZCCQDR-UHFFFAOYSA-N	0	0	448.475	4.593	10	5		IJBERN
CCCCCOC(=O)C1=C(C)NC2=CC(=O)CC(C)(C)C2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101000297	557213250	/nfs/dbraw/zinc/21/32/50/557213250.db2.gz	ZZJPWPQKRULQTL-NRFANRHFSA-N	0	0	426.513	4.932	10	5		IJBERN
CCCCCOC(=O)C1=C(C)NC2=CC(=O)CC(C)(C)C2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101000295	557213339	/nfs/dbraw/zinc/21/33/39/557213339.db2.gz	ZZJPWPQKRULQTL-OAQYLSRUSA-N	0	0	426.513	4.932	10	5		IJBERN
CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(Cc3ccccc3)cc12	ZINC000048523014	569257976	/nfs/dbraw/zinc/25/79/76/569257976.db2.gz	VBJLAFSMKARYQJ-UHFFFAOYSA-N	0	0	428.444	4.846	10	5		IJBERN
CCCCCCn1c(N)c(-c2ccc(OC)c(OC)c2)c2ccc([N+](=O)[O-])cc2c1=O	ZINC000048533550	569257968	/nfs/dbraw/zinc/25/79/68/569257968.db2.gz	GSLLKVQHRZTVAM-UHFFFAOYSA-N	0	0	425.485	4.756	10	5		IJBERN
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Oc2ccc(Br)cc2)cc1	ZINC000017729311	569256952	/nfs/dbraw/zinc/25/69/52/569256952.db2.gz	JHPJNHLPOSQILF-UHFFFAOYSA-N	0	0	439.221	4.950	10	5		IJBERN
CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccc(Cc3ccccc3)cc12	ZINC000048523016	569257984	/nfs/dbraw/zinc/25/79/84/569257984.db2.gz	VSMAIAFAGVODJT-UHFFFAOYSA-N	0	0	428.444	4.846	10	5		IJBERN
O=C(CCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1cccc([N+](=O)[O-])c1	ZINC000012403746	526422437	/nfs/dbraw/zinc/42/24/37/526422437.db2.gz	OXDFCOQWJVCQOB-UHFFFAOYSA-N	0	0	428.445	4.811	10	5		IJBERN
COC(=O)c1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)c(OC)c1	ZINC000087328081	563180001	/nfs/dbraw/zinc/18/00/01/563180001.db2.gz	DESJUPICQMYOMC-UHFFFAOYSA-N	0	0	438.461	4.794	10	5		IJBERN
CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc([N+](=O)[O-])c21	ZINC000072105947	563162986	/nfs/dbraw/zinc/16/29/86/563162986.db2.gz	FWQBBXOFBNBHBD-UHFFFAOYSA-N	0	0	437.540	4.799	10	5		IJBERN
COC(=O)c1cc(C(=O)c2ccc(F)cc2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12	ZINC000015922441	569256784	/nfs/dbraw/zinc/25/67/84/569256784.db2.gz	UDWDCQBGEIEQOP-UHFFFAOYSA-N	0	0	432.407	4.595	10	5		IJBERN
COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1	ZINC000020227861	521776532	/nfs/dbraw/zinc/77/65/32/521776532.db2.gz	VUTNRTVIBKVEFC-UHFFFAOYSA-N	0	0	448.042	4.520	10	5		IJBERN
O=c1c2ccccc2nc(/C=C\c2ccc([N+](=O)[O-])o2)n1-c1ccc(Br)cc1	ZINC000033248349	563084351	/nfs/dbraw/zinc/08/43/51/563084351.db2.gz	HWEPYOVJPOTCIB-LUAWRHEFSA-N	0	0	438.237	4.820	10	5		IJBERN
Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1[N+](=O)[O-])N(C)C(=O)c1ccccc1F	ZINC000023485157	557363250	/nfs/dbraw/zinc/36/32/50/557363250.db2.gz	KJOXRSFLDSKNLB-QFIPXVFZSA-N	0	0	435.455	4.803	10	5		IJBERN
O=C(/C=C/c1cccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)NCc1ccc(F)cc1	ZINC000020457178	527626855	/nfs/dbraw/zinc/62/68/55/527626855.db2.gz	DEKYQOIXZHPZNF-RMKNXTFCSA-N	0	0	437.383	4.764	10	5		IJBERN
CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(Cl)cc3)cc12	ZINC000048544897	569258041	/nfs/dbraw/zinc/25/80/41/569258041.db2.gz	QEMPJCXNJKLDAR-UHFFFAOYSA-N	0	0	449.850	4.971	10	5		IJBERN
COc1ccc(Sc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2[N+](=O)[O-])cc1	ZINC000003019591	132260654	/nfs/dbraw/zinc/26/06/54/132260654.db2.gz	LNRLKQFTEGFUFJ-UHFFFAOYSA-N	0	0	449.532	4.717	10	5		IJBERN
COc1ccc(CN2CCN(Cc3ccc(OC)cc3)C2c2cccc([N+](=O)[O-])c2)cc1	ZINC000029131776	563075653	/nfs/dbraw/zinc/07/56/53/563075653.db2.gz	RGPWGZPQPYGCNX-UHFFFAOYSA-N	0	0	433.508	4.629	10	5		IJBERN