smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)c1ccco1	ZINC000035945766	569732920	/nfs/dbraw/zinc/73/29/20/569732920.db2.gz	MNLISIGVNFLURK-IBGZPJMESA-N	0	0	482.518	3.716	10	5		JHBERN
O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1	ZINC000037399260	569787731	/nfs/dbraw/zinc/78/77/31/569787731.db2.gz	NSUQZPXCQXSAIK-UHFFFAOYSA-N	0	0	492.517	3.837	10	5		JHBERN
COC(=O)[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	ZINC000003872983	194365833	/nfs/dbraw/zinc/36/58/33/194365833.db2.gz	KOZFSFOOLUUIGY-BLIZRMSTSA-N	0	0	467.481	3.655	10	5	in-vitro	JHBERN
CC[C@H](C(=O)Nc1ccc(OC)cc1)n1c2ccccc2c(=O)n(-c2cccc([N+](=O)[O-])c2)c1=O	ZINC000096318298	130063402	/nfs/dbraw/zinc/06/34/02/130063402.db2.gz	AJKBVNDRKIMELR-OAQYLSRUSA-N	0	0	474.473	3.659	10	5		JHBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccc(C)c(C)c1	ZINC000102921526	130393131	/nfs/dbraw/zinc/39/31/31/130393131.db2.gz	GBOYVXRTENVBAX-QCWLDUFUSA-N	0	0	496.523	3.825	10	5		JHBERN
COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)c1ccco1	ZINC000035945767	569732941	/nfs/dbraw/zinc/73/29/41/569732941.db2.gz	MNLISIGVNFLURK-LJQANCHMSA-N	0	0	482.518	3.716	10	5		JHBERN
COC(=O)c1c2cc(C(=O)c3ccccc3)ccn2c(C(=O)c2cccc([N+](=O)[O-])c2)c1C(=O)OC	ZINC000001098870	553907297	/nfs/dbraw/zinc/90/72/97/553907297.db2.gz	ATVZBARYOCOXOS-UHFFFAOYSA-N	0	0	486.436	3.883	10	5		JHBERN
O=C(c1ccc([N+](=O)[O-])cc1)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1cccc(F)c1	ZINC000008952516	554836211	/nfs/dbraw/zinc/83/62/11/554836211.db2.gz	AUJOEWNOPYHSRY-UHFFFAOYSA-N	0	0	464.365	3.543	10	5		JHBERN
Cc1ccc(C)c(C(=O)COC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1	ZINC000020356963	555787168	/nfs/dbraw/zinc/78/71/68/555787168.db2.gz	WRXBQERMDYXNSC-UHFFFAOYSA-N	0	0	452.463	3.794	10	5		JHBERN
CC[C@@H](C(=O)Nc1ccc(OC)cc1)n1c2ccccc2c(=O)n(-c2cccc([N+](=O)[O-])c2)c1=O	ZINC000096318297	130063443	/nfs/dbraw/zinc/06/34/43/130063443.db2.gz	AJKBVNDRKIMELR-NRFANRHFSA-N	0	0	474.473	3.659	10	5		JHBERN
COC(=O)c1c2cc(-c3ccccc3)ncn2c(C(=O)c2ccccc2[N+](=O)[O-])c1C(=O)OC	ZINC000017729521	556265229	/nfs/dbraw/zinc/26/52/29/556265229.db2.gz	VZKRXCXTAVVWGL-UHFFFAOYSA-N	0	0	459.414	3.714	10	5		JHBERN
COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(O)c2)c([N+](=O)[O-])cc1OC	ZINC000012730185	195098348	/nfs/dbraw/zinc/09/83/48/195098348.db2.gz	GSQDZWSSGMPLGA-ODLFYWEKSA-N	0	0	463.446	3.727	10	5		JHBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cc(C)cc(C)c1	ZINC000102921516	130393164	/nfs/dbraw/zinc/39/31/64/130393164.db2.gz	WISLRFZUPMSSOQ-QCWLDUFUSA-N	0	0	496.523	3.825	10	5		JHBERN
O=C(c1ccccc1)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n32)CC1	ZINC000034695242	569647398	/nfs/dbraw/zinc/64/73/98/569647398.db2.gz	UAZWCWCCUOFALO-UHFFFAOYSA-N	0	0	479.500	3.815	10	5		JHBERN
CN1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(Cc2ccc([N+](=O)[O-])cc2)CC3)CC1	ZINC000034755510	569655848	/nfs/dbraw/zinc/65/58/48/569655848.db2.gz	YQWMPCFVVRAZRS-UHFFFAOYSA-N	0	0	478.528	3.626	10	5		JHBERN
CC(C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2N=C(Cc3ccccc3)S[C@H]21	ZINC000071609487	569697215	/nfs/dbraw/zinc/69/72/15/569697215.db2.gz	IKUFRGFORUKHMI-DENIHFKCSA-N	0	0	451.504	3.857	10	5		JHBERN
Cn1c(=O)c2c3nc4ccc(-c5ccccc5)cc4cc3c(=O)n(-c3ccccc3)c2n(C)c1=O	ZINC000001044360	194008471	/nfs/dbraw/zinc/00/84/71/194008471.db2.gz	RNZZJLBBRXUERJ-UHFFFAOYSA-N	0	0	460.493	3.757	10	5		JHBERN
CCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccccc1Cl	ZINC000009281568	194655052	/nfs/dbraw/zinc/65/50/52/194655052.db2.gz	XOOOUNCHYNGZCE-XAYXJRQQSA-N	0	0	478.936	3.939	10	5		JHBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1cc(C)cc(C)c1	ZINC000102921055	130392163	/nfs/dbraw/zinc/39/21/63/130392163.db2.gz	NGLIBHVWSLRBIV-RMLRFSFXSA-N	0	0	472.545	3.840	10	5		JHBERN
COC(=O)c1cccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2OC)c1	ZINC000033322051	522218839	/nfs/dbraw/zinc/21/88/39/522218839.db2.gz	RYNUSEXXQDQYBO-STZFKDTASA-N	0	0	475.457	3.800	10	5		JHBERN
COC(=O)[C@@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	ZINC000009306924	562955780	/nfs/dbraw/zinc/95/57/80/562955780.db2.gz	KOZFSFOOLUUIGY-FYCNXDEQSA-N	0	0	467.481	3.655	10	5		JHBERN
COc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1	ZINC000035080511	569674466	/nfs/dbraw/zinc/67/44/66/569674466.db2.gz	JLKJTHLSMXFFKZ-UHFFFAOYSA-N	0	0	461.522	3.563	10	5		JHBERN
O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)Nc1cccc([N+](=O)[O-])c1	ZINC000002625835	527090494	/nfs/dbraw/zinc/09/04/94/527090494.db2.gz	HSWKDZBDSYDZBV-UHFFFAOYSA-N	0	0	472.486	3.672	10	5		JHBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1cccc(Cl)c1	ZINC000102921080	130392206	/nfs/dbraw/zinc/39/22/06/130392206.db2.gz	ZMPVYTDERXYLSE-XAYXJRQQSA-N	0	0	478.936	3.876	10	5		JHBERN
CCn1c[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21	ZINC000012523934	523300310	/nfs/dbraw/zinc/30/03/10/523300310.db2.gz	VPKBHABZHSFBKX-UHFFFAOYSA-N	0	0	475.510	3.590	10	5		JHBERN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc43)CC2)ccc1Cl	ZINC000004287184	194386958	/nfs/dbraw/zinc/38/69/58/194386958.db2.gz	MUPDRFKGMXBSQZ-UHFFFAOYSA-N	0	0	467.334	3.961	10	5		JHBERN
CCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccc(C)c(C)c1	ZINC000009634312	194835569	/nfs/dbraw/zinc/83/55/69/194835569.db2.gz	ZWNPMQJGDQPPHZ-WEMUOSSPSA-N	0	0	458.518	3.594	10	5		JHBERN