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(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC(NS(=O)(=O)c2ccc(Br)cc2)CC1	ZINC000045335111	563189858	/nfs/dbraw/zinc/18/98/58/563189858.db2.gz	AHAGOJJGAFLIAO-XCVCLJGOSA-N	0	0	494.367	3.340	10	5		JGBERN
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H]([C@H](C)O)[C@H](O)[C@H]3O)c12	ZINC000049627036	563203116	/nfs/dbraw/zinc/20/31/16/563203116.db2.gz	XCWHINLKQMCRON-JKKZOLLESA-N	0	0	494.496	3.008	10	5		JGBERN
O=[N+]([O-])C1(C2(ON3O[C@@H](c4c(F)c(F)c(F)c(F)c4F)CC3([N+](=O)[O-])[N+](=O)[O-])CCC2)CCC1	ZINC000103567798	569836297	/nfs/dbraw/zinc/83/62/97/569836297.db2.gz	NLYJKHBFYMJRDS-MRVPVSSYSA-N	0	0	498.317	3.321	10	5		JGBERN
CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@@H]23)C1	ZINC000169678443	569869186	/nfs/dbraw/zinc/86/91/86/569869186.db2.gz	OFEWHQXAJXPCOK-VPHKFGTKSA-N	0	0	492.576	3.264	10	5		JGBERN
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N@+]([O-])(CCCOc2ccc(F)cc2)C[C@@H]1OC	ZINC000247870306	717164316	/nfs/dbraw/zinc/16/43/16/717164316.db2.gz	CUZUZCKCMMWXEA-WOIMOHSLSA-N	0	0	481.952	3.371	10	5		JGBERN
CCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000009634323	194835921	/nfs/dbraw/zinc/83/59/21/194835921.db2.gz	BARNWODXSHYFQE-HPNDGRJYSA-N	0	0	489.488	3.275	10	5		JGBERN
CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccs1	ZINC000033473912	520488294	/nfs/dbraw/zinc/48/82/94/520488294.db2.gz	GITZCWSESIQZSR-YNGAMCEESA-N	0	0	481.555	3.433	10	5		JGBERN
CO[C@@H]1O[C@@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000012417146	523778916	/nfs/dbraw/zinc/77/89/16/523778916.db2.gz	OUAHLGOJWOURHZ-NQKILNJISA-N	0	0	460.395	3.035	10	5		JGBERN
CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]23)C1	ZINC000035870960	569718560	/nfs/dbraw/zinc/71/85/60/569718560.db2.gz	OFEWHQXAJXPCOK-RZPHLTDDSA-N	0	0	492.576	3.264	10	5		JGBERN
Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)N4CCSCC4)[C@H]3C2)cc1	ZINC000248122812	570074597	/nfs/dbraw/zinc/07/45/97/570074597.db2.gz	STIQSXLXXFEZLD-FYYLOGMGSA-N	0	0	452.580	3.346	10	5		JGBERN
CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1Cc1cc([N+](=O)[O-])cc2c1OCOC2	ZINC000033527953	518549897	/nfs/dbraw/zinc/54/98/97/518549897.db2.gz	VTNNZBVIYRRANL-ATVHTVHASA-N	0	0	486.571	3.019	10	5		JGBERN
O=C(O[C@H]1[C@@H]2OC3(CCCCC3)OC[C@H]2O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H]1O)c1ccccc1	ZINC000044021665	526437099	/nfs/dbraw/zinc/43/70/99/526437099.db2.gz	RVVIQVXUQHZOPI-AQKHVRLOSA-N	0	0	485.489	3.361	10	5	in-vitro	JGBERN
O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)C[C@@H]12)N1CCSCC1	ZINC000035870950	569718468	/nfs/dbraw/zinc/71/84/68/569718468.db2.gz	XHGYKHUEGBHCHB-UNMCSNQZSA-N	0	0	456.543	3.177	10	5		JGBERN
CC(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C	ZINC000035690942	569707005	/nfs/dbraw/zinc/70/70/05/569707005.db2.gz	AENHPKHOOPHDRW-NHCUHLMSSA-N	0	0	455.511	3.028	10	5		JGBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N/C(=O)/C=C/c1ccccc1	ZINC000061695619	563209647	/nfs/dbraw/zinc/20/96/47/563209647.db2.gz	KXZIXKYEEVRXDU-BMDQLBPTSA-N	0	0	498.539	3.146	10	5		JGBERN
O=[N+]([O-])C1(C2(ON3O[C@H](c4c(F)c(F)c(F)c(F)c4F)CC3([N+](=O)[O-])[N+](=O)[O-])CCC2)CCC1	ZINC000103567801	130645333	/nfs/dbraw/zinc/64/53/33/130645333.db2.gz	NLYJKHBFYMJRDS-QMMMGPOBSA-N	0	0	498.317	3.321	10	5		JGBERN
CC(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C	ZINC000035690940	569707027	/nfs/dbraw/zinc/70/70/27/569707027.db2.gz	AENHPKHOOPHDRW-RTWAWAEBSA-N	0	0	455.511	3.028	10	5		JGBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1cccc(F)c1	ZINC000103001195	130447002	/nfs/dbraw/zinc/44/70/02/130447002.db2.gz	RIBCWGBRDAYNAN-XAYXJRQQSA-N	0	0	462.481	3.362	10	5		JGBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccccc1	ZINC000103001330	130447080	/nfs/dbraw/zinc/44/70/80/130447080.db2.gz	ZLSLASGVNOXYTK-WEMUOSSPSA-N	0	0	468.469	3.208	10	5		JGBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N/C(=O)/C=C/c1ccccc1	ZINC000061695620	563209632	/nfs/dbraw/zinc/20/96/32/563209632.db2.gz	KXZIXKYEEVRXDU-PXCWVNLVSA-N	0	0	498.539	3.146	10	5		JGBERN
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N+]([O-])(CCCOc2ccc(F)cc2)C[C@H]1OC	ZINC000077285928	569705453	/nfs/dbraw/zinc/70/54/53/569705453.db2.gz	CUZUZCKCMMWXEA-UJFFOEJGSA-N	0	0	481.952	3.371	10	5	in-vitro	JGBERN
CC(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C	ZINC000035690938	569707014	/nfs/dbraw/zinc/70/70/14/569707014.db2.gz	AENHPKHOOPHDRW-LEWJYISDSA-N	0	0	455.511	3.028	10	5		JGBERN
CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@@H]23)C1	ZINC000169678441	569869148	/nfs/dbraw/zinc/86/91/48/569869148.db2.gz	OFEWHQXAJXPCOK-NIDLKEISSA-N	0	0	492.576	3.264	10	5		JGBERN
CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2n1	ZINC000001832118	194148181	/nfs/dbraw/zinc/14/81/81/194148181.db2.gz	OKYYHQTWYPEKRV-NDENLUEZSA-N	0	0	474.454	3.459	10	5		JGBERN
COCCn1c(SCc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1	ZINC000096290049	130038710	/nfs/dbraw/zinc/03/87/10/130038710.db2.gz	QHSNLVYGCHKMPR-UHFFFAOYSA-N	0	0	496.593	3.180	10	5		JGBERN
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)C[C@@H]12)N1CCSCC1	ZINC000104915291	569846808	/nfs/dbraw/zinc/84/68/08/569846808.db2.gz	XHGYKHUEGBHCHB-IRLDBZIGSA-N	0	0	456.543	3.177	10	5		JGBERN
CC(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C	ZINC000035690936	569707060	/nfs/dbraw/zinc/70/70/60/569707060.db2.gz	AENHPKHOOPHDRW-SFTDATJTSA-N	0	0	455.511	3.028	10	5		JGBERN
Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)N4CCSCC4)[C@@H]3C2)cc1	ZINC000035871068	569718419	/nfs/dbraw/zinc/71/84/19/569718419.db2.gz	STIQSXLXXFEZLD-GMAHTHKFSA-N	0	0	452.580	3.346	10	5		JGBERN
CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]23)C1	ZINC000035870962	569718481	/nfs/dbraw/zinc/71/84/81/569718481.db2.gz	OFEWHQXAJXPCOK-HFRGRHLUSA-N	0	0	492.576	3.264	10	5		JGBERN
Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@H](C(=O)N4CCSCC4)[C@@H]3C2)cc1	ZINC000106606235	569854346	/nfs/dbraw/zinc/85/43/46/569854346.db2.gz	STIQSXLXXFEZLD-GGAORHGYSA-N	0	0	452.580	3.346	10	5		JGBERN
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)C[C@H]12)N1CCSCC1	ZINC000230127942	570045281	/nfs/dbraw/zinc/04/52/81/570045281.db2.gz	XHGYKHUEGBHCHB-IFMALSPDSA-N	0	0	456.543	3.177	10	5		JGBERN
O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)C[C@H]12)N1CCSCC1	ZINC000247440972	570068072	/nfs/dbraw/zinc/06/80/72/570068072.db2.gz	XHGYKHUEGBHCHB-RBBKRZOGSA-N	0	0	456.543	3.177	10	5		JGBERN
CCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000009634314	194835620	/nfs/dbraw/zinc/83/56/20/194835620.db2.gz	PCWJVFXSTKJXQR-HPNDGRJYSA-N	0	0	489.488	3.194	10	5		JGBERN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccc(F)cc1	ZINC000102921044	130392192	/nfs/dbraw/zinc/39/21/92/130392192.db2.gz	OTYVGZWIEFGQBN-XAYXJRQQSA-N	0	0	462.481	3.362	10	5		JGBERN
Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@H](C(=O)N4CCSCC4)[C@H]3C2)cc1	ZINC000248122816	570074656	/nfs/dbraw/zinc/07/46/56/570074656.db2.gz	STIQSXLXXFEZLD-JTHBVZDNSA-N	0	0	452.580	3.346	10	5		JGBERN
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N@@+]([O-])(CCCOc2ccc(F)cc2)C[C@@H]1OC	ZINC000247870305	717164370	/nfs/dbraw/zinc/16/43/70/717164370.db2.gz	CUZUZCKCMMWXEA-KZGFNGFISA-N	0	0	481.952	3.371	10	5		JGBERN