smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c([N+](=O)[O-])c1	ZINC000009402903	204310130	/nfs/dbraw/zinc/31/01/30/204310130.db2.gz	AMSKGXXFHUWYJG-UHFFFAOYSA-N	-1	0	398.331	1.650	10	5		GDBERM
O=C([O-])[C@H]1O[C@@H](Oc2ccc3ccc4cccc5ccc2c3c45)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077300941	205359028	/nfs/dbraw/zinc/35/90/28/205359028.db2.gz	BUCREAQPYGLZLI-SXFAUFNYSA-N	-1	0	394.379	1.855	10	5	in-man	GDBERM
CCN1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000122302945	644687063	/nfs/dbraw/zinc/68/70/63/644687063.db2.gz	SNXYILABYNTRMS-GFCCVEGCSA-N	-1	0	375.834	1.928	10	5		GDBERM
O=C([O-])[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-]	ZINC000263565121	645156692	/nfs/dbraw/zinc/15/66/92/645156692.db2.gz	VJQYBVKBLGBRDC-QMMMGPOBSA-N	-1	0	397.178	1.734	10	5		GDBERM
CCN1CCCC[C@H]1C(=O)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000122303180	644686937	/nfs/dbraw/zinc/68/69/37/644686937.db2.gz	SNXYILABYNTRMS-LBPRGKRZSA-N	-1	0	375.834	1.928	10	5		GDBERM
C[C@@H]1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000022065452	570303997	/nfs/dbraw/zinc/30/39/97/570303997.db2.gz	MVLAUMUQGRQERL-SNVBAGLBSA-N	-1	0	377.372	1.557	10	5	in-vitro	GDBERM
O=C([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1n[nH]c2c1CCCC2	ZINC000192483652	645040784	/nfs/dbraw/zinc/04/07/84/645040784.db2.gz	JOIVLRSTLHTIKY-UHFFFAOYSA-N	-1	0	384.801	1.969	10	5		GDBERM
Cc1cccc([N+](=O)[O-])c1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O	ZINC000006538401	570470569	/nfs/dbraw/zinc/47/05/69/570470569.db2.gz	FYCMLHSAHMQZKI-UHFFFAOYSA-N	-1	0	382.332	1.950	10	5		GDBERM
Cc1nnnn1-c1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)ccc1F	ZINC000068716466	530790678	/nfs/dbraw/zinc/79/06/78/530790678.db2.gz	RRJAKISIBWQPHS-UHFFFAOYSA-N	-1	0	384.374	1.880	10	5		GDBERM
O=C([O-])[C@H]1[NH2+]CCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@@H]1C(=O)[O-]	ZINC000013831228	207000992	/nfs/dbraw/zinc/00/09/92/207000992.db2.gz	IWWXIZOMXGOTPP-ROUUACIJSA-N	-1	0	378.384	1.945	10	5		GDBERM
C[C@H]1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000022065454	207247383	/nfs/dbraw/zinc/24/73/83/207247383.db2.gz	MVLAUMUQGRQERL-JTQLQIEISA-N	-1	0	377.372	1.557	10	5	in-vitro	GDBERM
Cc1nnc2n1C[C@@H](C(=O)[O-])N(Cc1ccc(Br)c([N+](=O)[O-])c1)C2	ZINC000263567914	645156787	/nfs/dbraw/zinc/15/67/87/645156787.db2.gz	GSRMJJATSNQYJT-LBPRGKRZSA-N	-1	0	396.201	1.726	10	5		GDBERM
COc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([N+](C)(C)C)c21	ZINC000006519650	717104393	/nfs/dbraw/zinc/10/43/93/717104393.db2.gz	ZAWMXJDZORMLQV-UHFFFAOYSA-O	-1	0	376.432	1.539	10	5		GDBERM
COc1ccc(COC(=O)[C@@H](N)C(C)(C)O)c2nc3cccc(C(=O)[O-])c3nc12	ZINC000014455258	209193032	/nfs/dbraw/zinc/19/30/32/209193032.db2.gz	SFUOAUKIPVZJLK-QGZVFWFLSA-N	-1	0	399.403	1.631	10	5		GDBERM
O=C([O-])[C@H]1O[C@@H](Oc2ccc3ccc4cccc5ccc2c3c45)[C@H](O)[C@H](O)[C@@H]1O	ZINC000088466532	222327014	/nfs/dbraw/zinc/32/70/14/222327014.db2.gz	BUCREAQPYGLZLI-BFUACXKISA-N	-1	0	394.379	1.855	10	5		GDBERM
CC(C)(C)OC(=O)N1CCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)[C@H](C(=O)[O-])C1	ZINC000095086908	222329951	/nfs/dbraw/zinc/32/99/51/222329951.db2.gz	BWBPDKOOMMBGQU-ZDUSSCGKSA-N	-1	0	391.384	1.981	10	5		GDBERM
CC(C)(C)OC(=O)N1CCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)[C@@H](C(=O)[O-])C1	ZINC000095086909	222331050	/nfs/dbraw/zinc/33/10/50/222331050.db2.gz	BWBPDKOOMMBGQU-CYBMUJFWSA-N	-1	0	391.384	1.981	10	5		GDBERM
COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O	ZINC000009140875	221071498	/nfs/dbraw/zinc/07/14/98/221071498.db2.gz	SLATXVVKFCFKLF-UHFFFAOYSA-N	-1	0	398.331	1.650	10	5		GDBERM
O=C([O-])[C@H]1[C@@H](C(=O)[O-])[NH2+]CCN1C(=O)c1ccc2c(ccc3ccccc32)c1	ZINC000013642335	221278570	/nfs/dbraw/zinc/27/85/70/221278570.db2.gz	IWWXIZOMXGOTPP-ZWKOTPCHSA-N	-1	0	378.384	1.945	10	5		GDBERM
O=C([O-])[C@@H]1[NH2+]CCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)[O-]	ZINC000013642369	221278345	/nfs/dbraw/zinc/27/83/45/221278345.db2.gz	IWWXIZOMXGOTPP-QZTJIDSGSA-N	-1	0	378.384	1.945	10	5		GDBERM
Cc1nnc2n1C[C@H](C(=O)[O-])N(Cc1ccc(Br)c([N+](=O)[O-])c1)C2	ZINC000263567913	645156734	/nfs/dbraw/zinc/15/67/34/645156734.db2.gz	GSRMJJATSNQYJT-GFCCVEGCSA-N	-1	0	396.201	1.726	10	5		GDBERM
C[C@@H](C(=O)[O-])N(C)S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-]	ZINC000263558640	645155834	/nfs/dbraw/zinc/15/58/34/645155834.db2.gz	PSYMNEVYWWUMBG-YFKPBYRVSA-N	-1	0	385.167	1.590	10	5		GDBERM